PubChemLite - Schembl4130677 (C34H29N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)C2=CC=CC=C2)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C34H29N3O2S/c1-21-18-27(32(40-21)22-8-4-2-5-9-22)29-16-12-23-19-24(13-15-28(23)35-29)33-36-30-20-25(34(38)39)14-17-31(30)37(33)26-10-6-3-7-11-26/h2,4-5,8-9,12-20,26H,3,6-7,10-11H2,1H3,(H,38,39)

InChIKey

IOJZGAAHYQGJBH-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(5-methyl-2-phenylthiophen-3-yl)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]+	544.20534	231.2
[M+Na]+	566.18728	239.6
[M-H]-	542.19078	244.4
[M+NH4]+	561.23188	236.9
[M+K]+	582.16122	230.3
[M+H-H2O]+	526.19532	220.3
[M+HCOO]-	588.19626	241.4
[M+CH3COO]-	602.21191	237.8
[M+Na-2H]-	564.17273	225.9
[M]+	543.19751	233.1
[M]-	543.19861	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.20534

231.2

[M+Na]+

566.18728

239.6

[M-H]-

542.19078

244.4

[M+NH4]+

561.23188

236.9

[M+K]+

582.16122

230.3

[M+H-H2O]+

526.19532

220.3

[M+HCOO]-

588.19626

241.4

[M+CH3COO]-

602.21191

237.8

[M+Na-2H]-

564.17273

225.9

[M]+

543.19751

233.1

[M]-

543.19861

233.1

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

Schembl4130677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe