Make a CSV file containing information about your queries.
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This is a collection of predicted m/z and CCS for 6 types of adducts of 1313196 molecules from 5 different sources
Here is a list of all adducts in the collection:
- [M+H]+
- [M+Na]+
- [M-H]-
- [M+K]+
- [M+NH4]+
- [M+Na-2H]-
| Name | Adduct | Structure | m/z | CCS | SMI | Source |
|---|---|---|---|---|---|---|
| Vasopressin | [M+H]+ | 2139.8774 | 379.1 | NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.NC1CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O | DrugBank | |
| Vasopressin | [M+Na]+ | 2161.8593 | 387.1 | NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.NC1CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O | DrugBank | |
| Vasopressin | [M-H]- | 2137.8617 | 373.5 | NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.NC1CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O | DrugBank | |
| Vasopressin | [M+K]+ | 2177.8333 | 380.3 | NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.NC1CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O | DrugBank | |
| Vasopressin | [M+NH4]+ | 2156.9316 | 383.7 | NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.NC1CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC1=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O | DrugBank | |
| Daptomycin | [M+H]+ | 1620.7182 | 389.1 | CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O | DrugBank | |
| Daptomycin | [M+Na]+ | 1642.7001 | 389.7 | CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O | DrugBank | |
| Daptomycin | [M-H]- | 1618.7025 | 380.9 | CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O | DrugBank | |
| Daptomycin | [M+K]+ | 1658.6741 | 393.4 | CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O | DrugBank | |
| Daptomycin | [M+NH4]+ | 1637.7724 | 390.8 | CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O | DrugBank |