PubChemLite - [1,1'-biphenyl]-4-carboxylic acid, 2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-4'-hydroxy- (C34H30N6O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C4=NNN=N4)N=C2C5=CC=C(C=C5)OCC6=C(C=CC(=C6)C(=O)O)C7=CC=C(C=C7)O

InChI

InChI=1S/C34H30N6O4/c41-27-12-6-21(7-13-27)29-16-10-24(34(42)43)18-25(29)20-44-28-14-8-22(9-15-28)33-35-30-19-23(32-36-38-39-37-32)11-17-31(30)40(33)26-4-2-1-3-5-26/h6-19,26,41H,1-5,20H2,(H,42,43)(H,36,37,38,39)

InChIKey

YOTSXVFGUQVHHC-UHFFFAOYSA-N

Compound name

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-hydroxyphenyl)benzoic 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]+	587.24013	231.7
[M+Na]+	609.22207	235.7
[M-H]-	585.22557	240.8
[M+NH4]+	604.26667	227.3
[M+K]+	625.19601	226.3
[M+H-H2O]+	569.23011	216.9
[M+HCOO]-	631.23105	238.9
[M+CH3COO]-	645.24670	234.6
[M+Na-2H]-	607.20752	226.7
[M]+	586.23230	228.6
[M]-	586.23340	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.24013

231.7

[M+Na]+

609.22207

235.7

[M-H]-

585.22557

240.8

[M+NH4]+

604.26667

227.3

[M+K]+

625.19601

226.3

[M+H-H2O]+

569.23011

216.9

[M+HCOO]-

631.23105

238.9

[M+CH3COO]-

645.24670

234.6

[M+Na-2H]-

607.20752

226.7

[M]+

586.23230

228.6

[M]-

586.23340

228.6

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

[1,1'-biphenyl]-4-carboxylic acid, 2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-4'-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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