PubChemLite - Schembl4130926 (C34H29N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC=CO2)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C34H29N3O4/c1-40-25-12-13-26(32-8-5-17-41-32)27(20-25)29-15-9-21-18-22(10-14-28(21)35-29)33-36-30-19-23(34(38)39)11-16-31(30)37(33)24-6-3-2-4-7-24/h5,8-20,24H,2-4,6-7H2,1H3,(H,38,39)

InChIKey

MKIJOSAPYWOOBL-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-(furan-2-yl)-5-methoxyphenyl]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]+	544.22308	229.9
[M+Na]+	566.20502	236.6
[M-H]-	542.20852	243.6
[M+NH4]+	561.24962	232.7
[M+K]+	582.17896	230.0
[M+H-H2O]+	526.21306	216.9
[M+HCOO]-	588.21400	242.9
[M+CH3COO]-	602.22965	236.3
[M+Na-2H]-	564.19047	225.8
[M]+	543.21525	231.8
[M]-	543.21635	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.22308

229.9

[M+Na]+

566.20502

236.6

[M-H]-

542.20852

243.6

[M+NH4]+

561.24962

232.7

[M+K]+

582.17896

230.0

[M+H-H2O]+

526.21306

216.9

[M+HCOO]-

588.21400

242.9

[M+CH3COO]-

602.22965

236.3

[M+Na-2H]-

564.19047

225.8

[M]+

543.21525

231.8

[M]-

543.21635

231.8

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

Schembl4130926

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe