PubChemLite - Schembl4123088 (C35H29ClN4O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5NC6=CC=C(C=C6)Cl)C7=CC=CC=C7

InChI

InChI=1S/C35H29ClN4O2/c36-25-13-15-26(16-14-25)37-31-21-30(22-7-3-1-4-8-22)38-29-17-11-23(19-28(29)31)34-39-32-20-24(35(41)42)12-18-33(32)40(34)27-9-5-2-6-10-27/h1,3-4,7-8,11-21,27H,2,5-6,9-10H2,(H,37,38)(H,41,42)

InChIKey

XKXHBWGRQAVUNH-UHFFFAOYSA-N

Compound name

2-[4-(4-chloroanilino)-2-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-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]+	573.20518	236.9
[M+Na]+	595.18712	242.5
[M-H]-	571.19062	247.8
[M+NH4]+	590.23172	238.3
[M+K]+	611.16106	232.0
[M+H-H2O]+	555.19516	221.5
[M+HCOO]-	617.19610	244.3
[M+CH3COO]-	631.21175	241.1
[M+Na-2H]-	593.17257	235.2
[M]+	572.19735	235.7
[M]-	572.19845	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.20518

236.9

[M+Na]+

595.18712

242.5

[M-H]-

571.19062

247.8

[M+NH4]+

590.23172

238.3

[M+K]+

611.16106

232.0

[M+H-H2O]+

555.19516

221.5

[M+HCOO]-

617.19610

244.3

[M+CH3COO]-

631.21175

241.1

[M+Na-2H]-

593.17257

235.2

[M]+

572.19735

235.7

[M]-

572.19845

235.7

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

Schembl4123088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe