PubChemLite - Ana245 (C10H12N4O6S)

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)O

InChI

InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/t2-,3-,4-,8-/m1/s1

InChIKey

TZYVRXZQAWPIAB-FCLHUMLKSA-N

Compound name

5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

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]+	317.05504	165.7
[M+Na]+	339.03698	177.3
[M-H]-	315.04048	167.1
[M+NH4]+	334.08158	177.6
[M+K]+	355.01092	173.1
[M+H-H2O]+	299.04502	160.7
[M+HCOO]-	361.04596	177.4
[M+CH3COO]-	375.06161	176.3
[M+Na-2H]-	337.02243	164.2
[M]+	316.04721	168.3
[M]-	316.04831	168.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.05504

165.7

[M+Na]+

339.03698

177.3

[M-H]-

315.04048

167.1

[M+NH4]+

334.08158

177.6

[M+K]+

355.01092

173.1

[M+H-H2O]+

299.04502

160.7

[M+HCOO]-

361.04596

177.4

[M+CH3COO]-

375.06161

176.3

[M+Na-2H]-

337.02243

164.2

[M]+

316.04721

168.3

[M]-

316.04831

168.3

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

Ana245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe