PubChemLite - Schembl4118996 (C34H32N4O3)

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=C5)C6=CC(=CC=C6)C(=O)N7CCCC7

InChI

InChI=1S/C34H32N4O3/c39-33(37-17-4-5-18-37)25-8-6-7-22(20-25)28-14-11-23-19-24(12-15-29(23)35-28)32-36-30-21-26(34(40)41)13-16-31(30)38(32)27-9-2-1-3-10-27/h6-8,11-16,19-21,27H,1-5,9-10,17-18H2,(H,40,41)

InChIKey

IXOZZJADLDUXKY-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[3-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]benzimidazole-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]+	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.

Schembl4118996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe