PubChemLite - Schembl13904809 (C39H36ClN3O3)

Structural Information

Molecular Formula

SMILES

CC1CC(CC(C1)(C)C)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)OC)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C39H36ClN3O3/c1-23-17-29(22-39(2,3)21-23)43-36-16-9-27(38(44)45)19-35(36)42-37(43)26-8-14-33-25(18-26)7-15-34(41-33)32-20-30(46-4)12-13-31(32)24-5-10-28(40)11-6-24/h5-16,18-20,23,29H,17,21-22H2,1-4H3,(H,44,45)

InChIKey

FBKWZHOKMJSLMI-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-(3,3,5-trimethylcyclohexyl)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]+	630.25178	259.3
[M+Na]+	652.23372	267.2
[M-H]-	628.23722	271.0
[M+NH4]+	647.27832	261.3
[M+K]+	668.20766	257.6
[M+H-H2O]+	612.24176	242.8
[M+HCOO]-	674.24270	264.2
[M+CH3COO]-	688.25835	263.2
[M+Na-2H]-	650.21917	253.0
[M]+	629.24395	262.3
[M]-	629.24505	262.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.25178

259.3

[M+Na]+

652.23372

267.2

[M-H]-

628.23722

271.0

[M+NH4]+

647.27832

261.3

[M+K]+

668.20766

257.6

[M+H-H2O]+

612.24176

242.8

[M+HCOO]-

674.24270

264.2

[M+CH3COO]-

688.25835

263.2

[M+Na-2H]-

650.21917

253.0

[M]+

629.24395

262.3

[M]-

629.24505

262.3

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

Schembl13904809

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe