PubChemLite - Chembl3144423 (C16H16Cl2N6O3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)NC4=CC(=CC(=C4)Cl)Cl)N)CO)O

InChI

InChI=1S/C16H16Cl2N6O3/c17-7-1-8(18)3-9(2-7)21-16-22-14(19)13-15(23-16)24(6-20-13)12-4-10(26)11(5-25)27-12/h1-3,6,10-12,25-26H,4-5H2,(H3,19,21,22,23)/t10-,11+,12+/m0/s1

InChIKey

KPAPSYOOJVLJKD-QJPTWQEYSA-N

Compound name

(2R,3S,5R)-5-[6-amino-2-(3,5-dichloroanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

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]+	411.07338	192.1
[M+Na]+	433.05532	203.0
[M-H]-	409.05882	196.6
[M+NH4]+	428.09992	200.3
[M+K]+	449.02926	196.5
[M+H-H2O]+	393.06336	183.1
[M+HCOO]-	455.06430	199.7
[M+CH3COO]-	469.07995	200.8
[M+Na-2H]-	431.04077	191.1
[M]+	410.06555	195.5
[M]-	410.06665	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.07338

192.1

[M+Na]+

433.05532

203.0

[M-H]-

409.05882

196.6

[M+NH4]+

428.09992

200.3

[M+K]+

449.02926

196.5

[M+H-H2O]+

393.06336

183.1

[M+HCOO]-

455.06430

199.7

[M+CH3COO]-

469.07995

200.8

[M+Na-2H]-

431.04077

191.1

[M]+

410.06555

195.5

[M]-

410.06665

195.5

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

Chembl3144423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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