PubChemLite - Chembl1791293 (C17H17N5O4S2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)OC4SC5=CC=CC=C5S4

InChI

InChI=1S/C17H17N5O4S2/c18-16-20-14-13(15(24)21-16)19-7-22(14)12-5-8(9(6-23)25-12)26-17-27-10-3-1-2-4-11(10)28-17/h1-4,7-9,12,17,23H,5-6H2,(H3,18,20,21,24)/t8-,9+,12+/m0/s1

InChIKey

KDDSNGXPQRUVTM-YGOYTEALSA-N

Compound name

2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)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]+	420.07948	186.5
[M+Na]+	442.06142	198.3
[M-H]-	418.06492	193.3
[M+NH4]+	437.10602	197.8
[M+K]+	458.03536	193.6
[M+H-H2O]+	402.06946	183.2
[M+HCOO]-	464.07040	194.4
[M+CH3COO]-	478.08605	196.3
[M+Na-2H]-	440.04687	183.7
[M]+	419.07165	191.5
[M]-	419.07275	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.07948

186.5

[M+Na]+

442.06142

198.3

[M-H]-

418.06492

193.3

[M+NH4]+

437.10602

197.8

[M+K]+

458.03536

193.6

[M+H-H2O]+

402.06946

183.2

[M+HCOO]-

464.07040

194.4

[M+CH3COO]-

478.08605

196.3

[M+Na-2H]-

440.04687

183.7

[M]+

419.07165

191.5

[M]-

419.07275

191.5

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

Chembl1791293

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe