PubChemLite - Schembl4124761 (C34H32N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N4CCCC4C(=O)O)N=C2C5=CC6=C(C=C5)N=C(C=C6)C7=CC=CC=C7

InChI

InChI=1S/C34H32N4O3/c39-33(37-19-7-12-31(37)34(40)41)25-15-18-30-29(21-25)36-32(38(30)26-10-5-2-6-11-26)24-14-17-28-23(20-24)13-16-27(35-28)22-8-3-1-4-9-22/h1,3-4,8-9,13-18,20-21,26,31H,2,5-7,10-12,19H2,(H,40,41)

InChIKey

YEMLLQZLWMPTMG-UHFFFAOYSA-N

Compound name

1-[1-cyclohexyl-2-(2-phenylquinolin-6-yl)benzimidazole-5-carbonyl]pyrrolidine-2-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]+	545.25472	229.4
[M+Na]+	567.23666	232.2
[M-H]-	543.24016	239.6
[M+NH4]+	562.28126	231.4
[M+K]+	583.21060	223.8
[M+H-H2O]+	527.24470	215.4
[M+HCOO]-	589.24564	237.1
[M+CH3COO]-	603.26129	233.3
[M+Na-2H]-	565.22211	222.2
[M]+	544.24689	224.2
[M]-	544.24799	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.25472

229.4

[M+Na]+

567.23666

232.2

[M-H]-

543.24016

239.6

[M+NH4]+

562.28126

231.4

[M+K]+

583.21060

223.8

[M+H-H2O]+

527.24470

215.4

[M+HCOO]-

589.24564

237.1

[M+CH3COO]-

603.26129

233.3

[M+Na-2H]-

565.22211

222.2

[M]+

544.24689

224.2

[M]-

544.24799

224.2

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

Schembl4124761

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe