PubChemLite - Schembl8668456 (C10H13N4O9PS)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)SC2=O)O)O)OP(=O)(O)O

InChI

InChI=1S/C10H13N4O9PS/c11-9-12-6-5(7(17)13-9)25-10(18)14(6)8-4(16)3(15)2(23-8)1-22-24(19,20)21/h2-4,8,15-16H,1H2,(H2,19,20,21)(H3,11,12,13,17)/t2-,3-,4-,8-/m1/s1

InChIKey

SIWRVKUZUMPAFA-FCLHUMLKSA-N

Compound name

[(2R,3S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-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]+	397.02138	177.2
[M+Na]+	419.00332	185.2
[M-H]-	395.00682	176.0
[M+NH4]+	414.04792	184.7
[M+K]+	434.97726	183.8
[M+H-H2O]+	379.01136	170.1
[M+HCOO]-	441.01230	191.3
[M+CH3COO]-	455.02795	209.6
[M+Na-2H]-	416.98877	175.5
[M]+	396.01355	180.5
[M]-	396.01465	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.02138

177.2

[M+Na]+

419.00332

185.2

[M-H]-

395.00682

176.0

[M+NH4]+

414.04792

184.7

[M+K]+

434.97726

183.8

[M+H-H2O]+

379.01136

170.1

[M+HCOO]-

441.01230

191.3

[M+CH3COO]-

455.02795

209.6

[M+Na-2H]-

416.98877

175.5

[M]+

396.01355

180.5

[M]-

396.01465

180.5

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

Schembl8668456

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe