PubChemLite - Chembl3144421 (C16H15Cl2N5O4)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)NC4=CC(=CC(=C4)Cl)Cl)CO)O

InChI

InChI=1S/C16H15Cl2N5O4/c17-7-1-8(18)3-9(2-7)20-16-21-14-13(15(26)22-16)19-6-23(14)12-4-10(25)11(5-24)27-12/h1-3,6,10-12,24-25H,4-5H2,(H2,20,21,22,26)/t10-,11+,12+/m0/s1

InChIKey

BPSAIYBNYDNAIB-QJPTWQEYSA-N

Compound name

2-(3,5-dichloroanilino)-9-[(2R,4S,5R)-4-hydroxy-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]+	412.05738	190.2
[M+Na]+	434.03932	201.4
[M-H]-	410.04282	193.9
[M+NH4]+	429.08392	198.1
[M+K]+	450.01326	194.7
[M+H-H2O]+	394.04736	181.6
[M+HCOO]-	456.04830	196.2
[M+CH3COO]-	470.06395	198.8
[M+Na-2H]-	432.02477	189.1
[M]+	411.04955	193.9
[M]-	411.05065	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.05738

190.2

[M+Na]+

434.03932

201.4

[M-H]-

410.04282

193.9

[M+NH4]+

429.08392

198.1

[M+K]+

450.01326

194.7

[M+H-H2O]+

394.04736

181.6

[M+HCOO]-

456.04830

196.2

[M+CH3COO]-

470.06395

198.8

[M+Na-2H]-

432.02477

189.1

[M]+

411.04955

193.9

[M]-

411.05065

194.0

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

Chembl3144421

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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