CID 129626751

Pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide

Structural Information

Molecular Formula
C12H15NO10PS
SMILES
C1=C(C=[N+](C=C1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O
InChI
InChI=1S/C12H14NO10PS/c14-8-7(4-22-24(19,20)21)23-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,25)/p+1/t7-,8-,9-,10-/m1/s1
InChIKey
ALIWKEBIEDUSIU-ZYUZMQFOSA-O
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-5-sulfanylcarbonylpyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.01544 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.02272 176.5
[M+Na]+ 419.00466 180.2
[M-H]- 395.00816 175.6
[M+NH4]+ 414.04926 183.3
[M+K]+ 434.97860 174.6
[M+H-H2O]+ 379.01270 171.2
[M+HCOO]- 441.01364 188.4
[M+CH3COO]- 455.02929 199.2
[M+Na-2H]- 416.99011 176.5
[M]+ 396.01489 178.0
[M]- 396.01599 178.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.