PubChemLite - Chembl292374 (C17H17ClN4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl

InChI

InChI=1S/C17H17ClN4O4S/c18-10-4-2-1-3-9(10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1

InChIKey

ZFPIEKGCAIJSAU-LSCFUAHRSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(2-chlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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]+	409.07320	189.8
[M+Na]+	431.05514	201.1
[M-H]-	407.05864	194.2
[M+NH4]+	426.09974	198.6
[M+K]+	447.02908	195.2
[M+H-H2O]+	391.06318	182.9
[M+HCOO]-	453.06412	195.5
[M+CH3COO]-	467.07977	199.0
[M+Na-2H]-	429.04059	187.0
[M]+	408.06537	196.2
[M]-	408.06647	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.07320

189.8

[M+Na]+

431.05514

201.1

[M-H]-

407.05864

194.2

[M+NH4]+

426.09974

198.6

[M+K]+

447.02908

195.2

[M+H-H2O]+

391.06318

182.9

[M+HCOO]-

453.06412

195.5

[M+CH3COO]-

467.07977

199.0

[M+Na-2H]-

429.04059

187.0

[M]+

408.06537

196.2

[M]-

408.06647

196.2

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

Chembl292374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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