PubChemLite - Schembl4132016 (C34H29N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC=CS2)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C34H29N3O3S/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

AWTCHNXQTODERK-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(5-methoxy-2-thiophen-2-ylphenyl)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]+	560.20028	233.4
[M+Na]+	582.18222	241.3
[M-H]-	558.18572	246.6
[M+NH4]+	577.22682	238.2
[M+K]+	598.15616	232.9
[M+H-H2O]+	542.19026	222.4
[M+HCOO]-	604.19120	243.7
[M+CH3COO]-	618.20685	239.8
[M+Na-2H]-	580.16767	228.5
[M]+	559.19245	236.6
[M]-	559.19355	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.20028

233.4

[M+Na]+

582.18222

241.3

[M-H]-

558.18572

246.6

[M+NH4]+

577.22682

238.2

[M+K]+

598.15616

232.9

[M+H-H2O]+

542.19026

222.4

[M+HCOO]-

604.19120

243.7

[M+CH3COO]-

618.20685

239.8

[M+Na-2H]-

580.16767

228.5

[M]+

559.19245

236.6

[M]-

559.19355

236.6

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

Schembl4132016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe