PubChemLite - 3-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-3-phenyl-propanoic acid (C28H28N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CC=C4)N=C2C5=CC=CC=N5

InChI

InChI=1S/C28H28N4O3/c33-26(34)18-23(19-9-3-1-4-10-19)31-28(35)20-14-15-25-24(17-20)30-27(22-13-7-8-16-29-22)32(25)21-11-5-2-6-12-21/h1,3-4,7-10,13-17,21,23H,2,5-6,11-12,18H2,(H,31,35)(H,33,34)

InChIKey

GMRQXTZCVLJIQX-UHFFFAOYSA-N

Compound name

3-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-3-phenylpropanoic 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]+	469.22344	210.2
[M+Na]+	491.20538	212.2
[M-H]-	467.20888	217.5
[M+NH4]+	486.24998	213.9
[M+K]+	507.17932	205.5
[M+H-H2O]+	451.21342	197.3
[M+HCOO]-	513.21436	222.9
[M+CH3COO]-	527.23001	215.5
[M+Na-2H]-	489.19083	209.2
[M]+	468.21561	206.2
[M]-	468.21671	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22344

210.2

[M+Na]+

491.20538

212.2

[M-H]-

467.20888

217.5

[M+NH4]+

486.24998

213.9

[M+K]+

507.17932

205.5

[M+H-H2O]+

451.21342

197.3

[M+HCOO]-

513.21436

222.9

[M+CH3COO]-

527.23001

215.5

[M+Na-2H]-

489.19083

209.2

[M]+

468.21561

206.2

[M]-

468.21671

206.2

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

3-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-3-phenyl-propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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