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
Ademetionine [M+H]+ 399.1451 185.6 C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N DrugBank
Ademetionine [M+Na]+ 421.127 190.5 C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N DrugBank
Ademetionine [M-H]- 397.1294 188.2 C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N DrugBank
Ademetionine [M+K]+ 437.1009 198.6 C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N DrugBank
Ademetionine [M+NH4]+ 416.1992 191.8 C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N DrugBank
Pyruvic acid [M+H]+ 89.0239 113.1 CC(=O)C(O)=O DrugBank
Pyruvic acid [M+Na]+ 111.0058 123.4 CC(=O)C(O)=O DrugBank
Pyruvic acid [M-H]- 87.0082 109.2 CC(=O)C(O)=O DrugBank
Pyruvic acid [M+K]+ 126.9798 117.1 CC(=O)C(O)=O DrugBank
Pyruvic acid [M+NH4]+ 106.078 120.6 CC(=O)C(O)=O DrugBank
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