PubChemLite - Chembl208507 (C34H32N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCCC5=CC=CC=C5C6=CC=CC=C6

InChI

InChI=1S/C34H32N2O3/c37-34(38)27-17-20-32-31(23-27)35-33(36(32)28-12-5-2-6-13-28)26-15-18-29(19-16-26)39-22-21-25-11-7-8-14-30(25)24-9-3-1-4-10-24/h1,3-4,7-11,14-20,23,28H,2,5-6,12-13,21-22H2,(H,37,38)

InChIKey

LGYNLLUYUZGSOO-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[4-[2-(2-phenylphenyl)ethoxy]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]+	517.24858	228.2
[M+Na]+	539.23052	231.5
[M-H]-	515.23402	239.3
[M+NH4]+	534.27512	231.4
[M+K]+	555.20446	223.0
[M+H-H2O]+	499.23856	213.7
[M+HCOO]-	561.23950	241.5
[M+CH3COO]-	575.25515	233.3
[M+Na-2H]-	537.21597	225.0
[M]+	516.24075	225.5
[M]-	516.24185	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.24858

228.2

[M+Na]+

539.23052

231.5

[M-H]-

515.23402

239.3

[M+NH4]+

534.27512

231.4

[M+K]+

555.20446

223.0

[M+H-H2O]+

499.23856

213.7

[M+HCOO]-

561.23950

241.5

[M+CH3COO]-

575.25515

233.3

[M+Na-2H]-

537.21597

225.0

[M]+

516.24075

225.5

[M]-

516.24185

225.5

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

Chembl208507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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