PubChemLite - Chembl3143091 (C19H27ClN4O3)

Structural Information

Molecular Formula

SMILES

C1CCCC(CCC1)NC2=CC(=NC3=C2N=CN3[C@H]4C[C@@H]([C@H](O4)CO)O)Cl

InChI

InChI=1S/C19H27ClN4O3/c20-16-8-13(22-12-6-4-2-1-3-5-7-12)18-19(23-16)24(11-21-18)17-9-14(26)15(10-25)27-17/h8,11-12,14-15,17,25-26H,1-7,9-10H2,(H,22,23)/t14-,15+,17+/m0/s1

InChIKey

FQYKSUYXQAKFFJ-ZMSDIMECSA-N

Compound name

(2R,3S,5R)-5-[5-chloro-7-(cyclooctylamino)imidazo[4,5-b]pyridin-3-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]+	395.18443	184.3
[M+Na]+	417.16637	188.4
[M-H]-	393.16987	186.5
[M+NH4]+	412.21097	188.6
[M+K]+	433.14031	186.8
[M+H-H2O]+	377.17441	178.9
[M+HCOO]-	439.17535	187.6
[M+CH3COO]-	453.19100	186.4
[M+Na-2H]-	415.15182	179.8
[M]+	394.17660	183.0
[M]-	394.17770	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.18443

184.3

[M+Na]+

417.16637

188.4

[M-H]-

393.16987

186.5

[M+NH4]+

412.21097

188.6

[M+K]+

433.14031

186.8

[M+H-H2O]+

377.17441

178.9

[M+HCOO]-

439.17535

187.6

[M+CH3COO]-

453.19100

186.4

[M+Na-2H]-

415.15182

179.8

[M]+

394.17660

183.0

[M]-

394.17770

183.0

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

Chembl3143091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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