PubChemLite - Schembl13904704 (C34H27ClN4O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=N3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC=CC=C6C7=CC=C(C=C7)Cl

InChI

InChI=1S/C34H27ClN4O2/c35-25-14-10-21(11-15-25)27-8-4-5-9-28(27)30-17-12-22-18-23(13-16-29(22)37-30)32-38-31-19-24(34(40)41)20-36-33(31)39(32)26-6-2-1-3-7-26/h4-5,8-20,26H,1-3,6-7H2,(H,40,41)

InChIKey

OLTKFIOQURBTQV-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)phenyl]quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid

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]+	559.18953	236.2
[M+Na]+	581.17147	242.9
[M-H]-	557.17497	245.9
[M+NH4]+	576.21607	236.9
[M+K]+	597.14541	232.0
[M+H-H2O]+	541.17951	219.8
[M+HCOO]-	603.18045	241.3
[M+CH3COO]-	617.19610	240.3
[M+Na-2H]-	579.15692	233.5
[M]+	558.18170	235.2
[M]-	558.18280	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.18953

236.2

[M+Na]+

581.17147

242.9

[M-H]-

557.17497

245.9

[M+NH4]+

576.21607

236.9

[M+K]+

597.14541

232.0

[M+H-H2O]+

541.17951

219.8

[M+HCOO]-

603.18045

241.3

[M+CH3COO]-

617.19610

240.3

[M+Na-2H]-

579.15692

233.5

[M]+

558.18170

235.2

[M]-

558.18280

235.2

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

Schembl13904704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe