PubChemLite - Chembl225731 (C17H18ClN5O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl

InChI

InChI=1S/C17H18ClN5O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1

InChIKey

AVHZIEZVLFUQFK-LSCFUAHRSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methylamino]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]+	392.11202	187.3
[M+Na]+	414.09396	197.0
[M-H]-	390.09746	191.4
[M+NH4]+	409.13856	195.4
[M+K]+	430.06790	191.2
[M+H-H2O]+	374.10200	178.3
[M+HCOO]-	436.10294	198.1
[M+CH3COO]-	450.11859	196.2
[M+Na-2H]-	412.07941	187.5
[M]+	391.10419	190.7
[M]-	391.10529	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.11202

187.3

[M+Na]+

414.09396

197.0

[M-H]-

390.09746

191.4

[M+NH4]+

409.13856

195.4

[M+K]+

430.06790

191.2

[M+H-H2O]+

374.10200

178.3

[M+HCOO]-

436.10294

198.1

[M+CH3COO]-

450.11859

196.2

[M+Na-2H]-

412.07941

187.5

[M]+

391.10419

190.7

[M]-

391.10529

190.7

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

Chembl225731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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