PubChemLite - Chembl2113391 (C17H23ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)NC2=CC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl

InChI

InChI=1S/C17H23ClN4O4/c18-12-6-10(20-9-4-2-1-3-5-9)13-16(21-12)22(8-19-13)17-15(25)14(24)11(7-23)26-17/h6,8-9,11,14-15,17,23-25H,1-5,7H2,(H,20,21)/t11-,14-,15-,17-/m1/s1

InChIKey

UOQJDODLSLECSL-BNGXUDDSSA-N

Compound name

(2R,3R,4S,5R)-2-[5-chloro-7-(cyclohexylamino)imidazo[4,5-b]pyridin-3-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]+	383.14806	187.3
[M+Na]+	405.13000	194.1
[M-H]-	381.13350	191.3
[M+NH4]+	400.17460	196.9
[M+K]+	421.10394	188.9
[M+H-H2O]+	365.13804	179.1
[M+HCOO]-	427.13898	195.2
[M+CH3COO]-	441.15463	195.3
[M+Na-2H]-	403.11545	184.8
[M]+	382.14023	186.0
[M]-	382.14133	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.14806

187.3

[M+Na]+

405.13000

194.1

[M-H]-

381.13350

191.3

[M+NH4]+

400.17460

196.9

[M+K]+

421.10394

188.9

[M+H-H2O]+

365.13804

179.1

[M+HCOO]-

427.13898

195.2

[M+CH3COO]-

441.15463

195.3

[M+Na-2H]-

403.11545

184.8

[M]+

382.14023

186.0

[M]-

382.14133

186.0

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

Chembl2113391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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