PubChemLite - Chembl206624 (C34H32N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC(C5=CC=CC=C5)C6=CC=CC=C6

InChI

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

InChIKey

RKTFGKZZMZYLTO-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[4-(2,2-diphenylethoxy)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	226.3
[M+Na]+	539.23052	228.3
[M-H]-	515.23402	237.2
[M+NH4]+	534.27512	229.1
[M+K]+	555.20446	220.4
[M+H-H2O]+	499.23856	212.1
[M+HCOO]-	561.23950	238.7
[M+CH3COO]-	575.25515	231.1
[M+Na-2H]-	537.21597	223.0
[M]+	516.24075	222.8
[M]-	516.24185	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.24858

226.3

[M+Na]+

539.23052

228.3

[M-H]-

515.23402

237.2

[M+NH4]+

534.27512

229.1

[M+K]+

555.20446

220.4

[M+H-H2O]+

499.23856

212.1

[M+HCOO]-

561.23950

238.7

[M+CH3COO]-

575.25515

231.1

[M+Na-2H]-

537.21597

223.0

[M]+

516.24075

222.8

[M]-

516.24185

222.8

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

Chembl206624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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