PubChemLite - 1-cyclohexyl-2-[3-methoxy-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid (C34H32N2O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)O)OCC5=CC=CC=C5C6=CC=CC=C6

InChI

InChI=1S/C34H32N2O4/c1-39-32-21-24(17-19-31(32)40-22-26-12-8-9-15-28(26)23-10-4-2-5-11-23)33-35-29-20-25(34(37)38)16-18-30(29)36(33)27-13-6-3-7-14-27/h2,4-5,8-12,15-21,27H,3,6-7,13-14,22H2,1H3,(H,37,38)

InChIKey

LPGKYLHLFHNJAZ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[3-methoxy-4-[(2-phenylphenyl)methoxy]phenyl]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]+	533.24348	231.6
[M+Na]+	555.22542	235.4
[M-H]-	531.22892	243.2
[M+NH4]+	550.27002	234.3
[M+K]+	571.19936	228.0
[M+H-H2O]+	515.23346	217.2
[M+HCOO]-	577.23440	245.0
[M+CH3COO]-	591.25005	236.8
[M+Na-2H]-	553.21087	227.9
[M]+	532.23565	230.7
[M]-	532.23675	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.24348

231.6

[M+Na]+

555.22542

235.4

[M-H]-

531.22892

243.2

[M+NH4]+

550.27002

234.3

[M+K]+

571.19936

228.0

[M+H-H2O]+

515.23346

217.2

[M+HCOO]-

577.23440

245.0

[M+CH3COO]-

591.25005

236.8

[M+Na-2H]-

553.21087

227.9

[M]+

532.23565

230.7

[M]-

532.23675

230.7

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

1-cyclohexyl-2-[3-methoxy-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe