PubChemLite - Chembl2113521 (C14H17ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CC1NC2=CC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl

InChI

InChI=1S/C14H17ClN4O4/c15-9-3-7(17-6-1-2-6)10-13(18-9)19(5-16-10)14-12(22)11(21)8(4-20)23-14/h3,5-6,8,11-12,14,20-22H,1-2,4H2,(H,17,18)/t8-,11-,12-,14-/m1/s1

InChIKey

NPHATOGXVQXFFX-LHNIVKCTSA-N

Compound name

(2R,3R,4S,5R)-2-[5-chloro-7-(cyclopropylamino)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]+	341.10112	173.9
[M+Na]+	363.08306	185.5
[M-H]-	339.08656	179.2
[M+NH4]+	358.12766	181.2
[M+K]+	379.05700	178.3
[M+H-H2O]+	323.09110	167.6
[M+HCOO]-	385.09204	186.0
[M+CH3COO]-	399.10769	183.8
[M+Na-2H]-	361.06851	174.0
[M]+	340.09329	179.2
[M]-	340.09439	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.10112

173.9

[M+Na]+

363.08306

185.5

[M-H]-

339.08656

179.2

[M+NH4]+

358.12766

181.2

[M+K]+

379.05700

178.3

[M+H-H2O]+

323.09110

167.6

[M+HCOO]-

385.09204

186.0

[M+CH3COO]-

399.10769

183.8

[M+Na-2H]-

361.06851

174.0

[M]+

340.09329

179.2

[M]-

340.09439

179.2

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

Chembl2113521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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