PubChemLite - Schembl13904741 (C39H36ClN3O4)

Structural Information

Molecular Formula

SMILES

CCOCCOC1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C39H36ClN3O4/c1-2-46-20-21-47-31-15-16-32(25-8-13-29(40)14-9-25)33(24-31)35-18-10-26-22-27(11-17-34(26)41-35)38-42-36-23-28(39(44)45)12-19-37(36)43(38)30-6-4-3-5-7-30/h8-19,22-24,30H,2-7,20-21H2,1H3,(H,44,45)

InChIKey

TYUBKUPQRBSBFI-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-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]+	646.24672	257.9
[M+Na]+	668.22866	262.3
[M-H]-	644.23216	268.4
[M+NH4]+	663.27326	256.4
[M+K]+	684.20260	253.3
[M+H-H2O]+	628.23670	241.4
[M+HCOO]-	690.23764	262.8
[M+CH3COO]-	704.25329	260.6
[M+Na-2H]-	666.21411	252.5
[M]+	645.23889	260.7
[M]-	645.23999	260.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.24672

257.9

[M+Na]+

668.22866

262.3

[M-H]-

644.23216

268.4

[M+NH4]+

663.27326

256.4

[M+K]+

684.20260

253.3

[M+H-H2O]+

628.23670

241.4

[M+HCOO]-

690.23764

262.8

[M+CH3COO]-

704.25329

260.6

[M+Na-2H]-

666.21411

252.5

[M]+

645.23889

260.7

[M]-

645.23999

260.7

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

Schembl13904741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe