PubChemLite - Schembl13904716 (C36H31N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)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/C36H31N3O3/c1-42-28-15-16-29(23-8-4-2-5-9-23)30(22-28)32-18-12-24-20-25(13-17-31(24)37-32)35-38-33-21-26(36(40)41)14-19-34(33)39(35)27-10-6-3-7-11-27/h2,4-5,8-9,12-22,27H,3,6-7,10-11H2,1H3,(H,40,41)

InChIKey

LHGLCHFDOASWBG-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(5-methoxy-2-phenylphenyl)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]+	554.24388	237.5
[M+Na]+	576.22582	242.2
[M-H]-	552.22932	248.6
[M+NH4]+	571.27042	238.7
[M+K]+	592.19976	233.1
[M+H-H2O]+	536.23386	221.6
[M+HCOO]-	598.23480	247.8
[M+CH3COO]-	612.25045	241.7
[M+Na-2H]-	574.21127	234.4
[M]+	553.23605	235.1
[M]-	553.23715	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.24388

237.5

[M+Na]+

576.22582

242.2

[M-H]-

552.22932

248.6

[M+NH4]+

571.27042

238.7

[M+K]+

592.19976

233.1

[M+H-H2O]+

536.23386

221.6

[M+HCOO]-

598.23480

247.8

[M+CH3COO]-

612.25045

241.7

[M+Na-2H]-

574.21127

234.4

[M]+

553.23605

235.1

[M]-

553.23715

235.1

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

Schembl13904716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe