PubChemLite - Chembl1791295 (C18H21N5O4S2)

Structural Information

Molecular Formula

SMILES

CSC1=CC=CC=C1SCO[C@H]2C[C@@H](O[C@@H]2CO)N3C=NC4=C3N=C(NC4=O)N

InChI

InChI=1S/C18H21N5O4S2/c1-28-12-4-2-3-5-13(12)29-9-26-10-6-14(27-11(10)7-24)23-8-20-15-16(23)21-18(19)22-17(15)25/h2-5,8,10-11,14,24H,6-7,9H2,1H3,(H3,19,21,22,25)/t10-,11+,14+/m0/s1

InChIKey

STGCQLQVIICJLB-MISXGVKJSA-N

Compound name

2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-1H-purin-6-one

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]+	436.11078	194.2
[M+Na]+	458.09272	204.9
[M-H]-	434.09622	199.1
[M+NH4]+	453.13732	201.8
[M+K]+	474.06666	198.4
[M+H-H2O]+	418.10076	188.2
[M+HCOO]-	480.10170	201.8
[M+CH3COO]-	494.11735	202.7
[M+Na-2H]-	456.07817	191.4
[M]+	435.10295	199.8
[M]-	435.10405	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.11078

194.2

[M+Na]+

458.09272

204.9

[M-H]-

434.09622

199.1

[M+NH4]+

453.13732

201.8

[M+K]+

474.06666

198.4

[M+H-H2O]+

418.10076

188.2

[M+HCOO]-

480.10170

201.8

[M+CH3COO]-

494.11735

202.7

[M+Na-2H]-

456.07817

191.4

[M]+

435.10295

199.8

[M]-

435.10405

199.8

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

Chembl1791295

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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