PubChemLite - Schembl4129617 (C30H27N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O)C6=CC=CC=C6

InChI

InChI=1S/C30H27N3O2/c1-19-16-26(20-8-4-2-5-9-20)31-25-14-12-21(17-24(19)25)29-32-27-18-22(30(34)35)13-15-28(27)33(29)23-10-6-3-7-11-23/h2,4-5,8-9,12-18,23H,3,6-7,10-11H2,1H3,(H,34,35)

InChIKey

ICKCPOUWXDQGNO-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(4-methyl-2-phenylquinolin-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]+	462.21761	215.6
[M+Na]+	484.19955	222.0
[M-H]-	460.20305	224.4
[M+NH4]+	479.24415	221.6
[M+K]+	500.17349	212.8
[M+H-H2O]+	444.20759	202.0
[M+HCOO]-	506.20853	227.4
[M+CH3COO]-	520.22418	221.9
[M+Na-2H]-	482.18500	214.1
[M]+	461.20978	212.9
[M]-	461.21088	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.21761

215.6

[M+Na]+

484.19955

222.0

[M-H]-

460.20305

224.4

[M+NH4]+

479.24415

221.6

[M+K]+

500.17349

212.8

[M+H-H2O]+

444.20759

202.0

[M+HCOO]-

506.20853

227.4

[M+CH3COO]-

520.22418

221.9

[M+Na-2H]-

482.18500

214.1

[M]+

461.20978

212.9

[M]-

461.21088

212.9

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

Schembl4129617

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe