Pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide (C12H15NO10PS)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	397.022716	176.5
[M+Na]+	419.004658	180.2
[M-H]-	395.008164	175.6
[M+NH4]+	414.049263	183.3
[M+K]+	434.978598	174.6
[M+H-H2O]+	379.012700	171.2
[M+HCOO]-	441.013641	188.4
[M+CH3COO]-	455.029291	199.2
[M+Na-2H]-	416.990106	176.5
[M]+	396.01489142	178.0
[M]-	396.01598858	178.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.022716

176.5

[M+Na]+

419.004658

180.2

[M-H]-

395.008164

175.6

[M+NH4]+

414.049263

183.3

[M+K]+

434.978598

174.6

[M+H-H2O]+

379.012700

171.2

[M+HCOO]-

441.013641

188.4

[M+CH3COO]-

455.029291

199.2

[M+Na-2H]-

416.990106

176.5

[M]+

396.01489142

178.0

[M]-

396.01598858

178.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe