PubChemLite - Thioinosinic acid (C10H13N4O7PS)

Structural Information

Molecular Formula

SMILES

C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

InChI

InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1

InChIKey

ZKRFOXLVOKTUTA-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

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]+	365.03154	174.4
[M+Na]+	387.01348	182.8
[M-H]-	363.01698	172.0
[M+NH4]+	382.05808	182.5
[M+K]+	402.98742	180.5
[M+H-H2O]+	347.02152	166.8
[M+HCOO]-	409.02246	186.8
[M+CH3COO]-	423.03811	199.7
[M+Na-2H]-	384.99893	172.1
[M]+	364.02371	177.0
[M]-	364.02481	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.03154

174.4

[M+Na]+

387.01348

182.8

[M-H]-

363.01698

172.0

[M+NH4]+

382.05808

182.5

[M+K]+

402.98742

180.5

[M+H-H2O]+

347.02152

166.8

[M+HCOO]-

409.02246

186.8

[M+CH3COO]-

423.03811

199.7

[M+Na-2H]-

384.99893

172.1

[M]+

364.02371

177.0

[M]-

364.02481

177.0

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

Thioinosinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe