PubChemLite - Schembl4135559 (C30H25ClN4O3)

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)C(=O)NC6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H25ClN4O3/c31-21-9-11-22(12-10-21)32-29(36)25-14-6-18-16-19(7-13-24(18)33-25)28-34-26-17-20(30(37)38)8-15-27(26)35(28)23-4-2-1-3-5-23/h6-17,23H,1-5H2,(H,32,36)(H,37,38)

InChIKey

UXBKIKNKACHJFS-UHFFFAOYSA-N

Compound name

2-[2-[(4-chlorophenyl)carbamoyl]quinolin-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]+	525.16878	223.2
[M+Na]+	547.15072	229.1
[M-H]-	523.15422	231.9
[M+NH4]+	542.19532	227.1
[M+K]+	563.12466	220.4
[M+H-H2O]+	507.15876	210.1
[M+HCOO]-	569.15970	231.0
[M+CH3COO]-	583.17535	228.6
[M+Na-2H]-	545.13617	222.1
[M]+	524.16095	223.0
[M]-	524.16205	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.16878

223.2

[M+Na]+

547.15072

229.1

[M-H]-

523.15422

231.9

[M+NH4]+

542.19532

227.1

[M+K]+

563.12466

220.4

[M+H-H2O]+

507.15876

210.1

[M+HCOO]-

569.15970

231.0

[M+CH3COO]-

583.17535

228.6

[M+Na-2H]-

545.13617

222.1

[M]+

524.16095

223.0

[M]-

524.16205

223.0

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

Schembl4135559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe