Make a CSV file containing information about your queries.
Then upload the CSV file below and click on "Make Queries" to view the results online
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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 |
|---|---|---|---|---|---|---|
| Bafilomycin B1 | [M+H]+ | 816.4534 | 286.7 | CO[C@H]1\\C=C/C=C(C)\\C[C@H](C)[C@H](O)[C@H](C)\\C=C(\\C)/C=C(OC)\\C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\\C=C\\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@H](O1)C(C)C | DrugBank | |
| Bafilomycin B1 | [M+Na]+ | 838.4354 | 285.8 | CO[C@H]1\\C=C/C=C(C)\\C[C@H](C)[C@H](O)[C@H](C)\\C=C(\\C)/C=C(OC)\\C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\\C=C\\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@H](O1)C(C)C | DrugBank | |
| Bafilomycin B1 | [M-H]- | 814.4378 | 282.6 | CO[C@H]1\\C=C/C=C(C)\\C[C@H](C)[C@H](O)[C@H](C)\\C=C(\\C)/C=C(OC)\\C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\\C=C\\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@H](O1)C(C)C | DrugBank | |
| Bafilomycin B1 | [M+K]+ | 854.4093 | 291.9 | CO[C@H]1\\C=C/C=C(C)\\C[C@H](C)[C@H](O)[C@H](C)\\C=C(\\C)/C=C(OC)\\C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\\C=C\\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@H](O1)C(C)C | DrugBank | |
| Bafilomycin B1 | [M+NH4]+ | 833.5076 | 287.8 | CO[C@H]1\\C=C/C=C(C)\\C[C@H](C)[C@H](O)[C@H](C)\\C=C(\\C)/C=C(OC)\\C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\\C=C\\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@H](O1)C(C)C | DrugBank | |
| Enclomiphene | [M+H]+ | 406.1938 | 203.7 | CCN(CC)CCOC1=CC=C(C=C1)C(=C(\\Cl)C1=CC=CC=C1)\\C1=CC=CC=C1 | DrugBank | |
| Enclomiphene | [M+Na]+ | 428.1757 | 216.2 | CCN(CC)CCOC1=CC=C(C=C1)C(=C(\\Cl)C1=CC=CC=C1)\\C1=CC=CC=C1 | DrugBank | |
| Enclomiphene | [M-H]- | 404.1781 | 213.6 | CCN(CC)CCOC1=CC=C(C=C1)C(=C(\\Cl)C1=CC=CC=C1)\\C1=CC=CC=C1 | DrugBank | |
| Enclomiphene | [M+K]+ | 444.1497 | 224.7 | CCN(CC)CCOC1=CC=C(C=C1)C(=C(\\Cl)C1=CC=CC=C1)\\C1=CC=CC=C1 | DrugBank | |
| Enclomiphene | [M+NH4]+ | 423.2479 | 214.2 | CCN(CC)CCOC1=CC=C(C=C1)C(=C(\\Cl)C1=CC=CC=C1)\\C1=CC=CC=C1 | DrugBank |