PubChemLite - Chembl490605 (C18H17ClIN5O2)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@@H]1[C@H]([C@H]([C@@H]2N3C=NC4=C(N=C(N=C43)Cl)NCC5=CC(=CC=C5)I)O)O

InChI

InChI=1S/C18H17ClIN5O2/c19-18-23-16(21-6-8-2-1-3-9(20)4-8)12-17(24-18)25(7-22-12)13-10-5-11(10)14(26)15(13)27/h1-4,7,10-11,13-15,26-27H,5-6H2,(H,21,23,24)/t10-,11+,13+,14+,15-/m0/s1

InChIKey

GSPXPSPDVBRJRV-JHOKLZQASA-N

Compound name

(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-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]+	498.01882	188.2
[M+Na]+	520.00076	194.4
[M-H]-	496.00426	186.8
[M+NH4]+	515.04536	191.3
[M+K]+	535.97470	190.1
[M+H-H2O]+	480.00880	177.4
[M+HCOO]-	542.00974	196.6
[M+CH3COO]-	556.02539	193.6
[M+Na-2H]-	517.98621	178.4
[M]+	497.01099	191.3
[M]-	497.01209	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.01882

188.2

[M+Na]+

520.00076

194.4

[M-H]-

496.00426

186.8

[M+NH4]+

515.04536

191.3

[M+K]+

535.97470

190.1

[M+H-H2O]+

480.00880

177.4

[M+HCOO]-

542.00974

196.6

[M+CH3COO]-

556.02539

193.6

[M+Na-2H]-

517.98621

178.4

[M]+

497.01099

191.3

[M]-

497.01209

191.3

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

Chembl490605

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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