Name:
Adduct:
Polarity:
m/z:
±:
CCS: Å2
±: %
SMI:
Source:

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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]-

Here is a list of all the sources in the collection.
You can find more information about each source at:

Name Adduct Structure m/z CCS SMI Source
Pyridoxal phosphate [M+H]+ 248.0324 151.2 CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O DrugBank
Pyridoxal phosphate [M+Na]+ 270.0143 160.5 CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O DrugBank
Pyridoxal phosphate [M-H]- 246.0167 146.2 CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O DrugBank
Pyridoxal phosphate [M+K]+ 285.9883 161.1 CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O DrugBank
Pyridoxal phosphate [M+NH4]+ 265.0866 157.8 CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O DrugBank
Cyanocobalamin [M+H]+ 1355.5752 353.5 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\\C(C)=C1/N=C(/C=C3\\N=C(\\C(\\C)=C4\\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2 DrugBank
Cyanocobalamin [M+Na]+ 1377.5572 357.7 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\\C(C)=C1/N=C(/C=C3\\N=C(\\C(\\C)=C4\\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2 DrugBank
Cyanocobalamin [M-H]- 1353.5596 349.4 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\\C(C)=C1/N=C(/C=C3\\N=C(\\C(\\C)=C4\\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2 DrugBank
Cyanocobalamin [M+K]+ 1393.5311 360.0 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\\C(C)=C1/N=C(/C=C3\\N=C(\\C(\\C)=C4\\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2 DrugBank
Cyanocobalamin [M+NH4]+ 1372.6294 356.3 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\\C(C)=C1/N=C(/C=C3\\N=C(\\C(\\C)=C4\\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2 DrugBank
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