PubChemLite - Schembl5112987 (C28H28ClN3O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)Cl)CC(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C28H28ClN3O5/c1-16-11-17(12-21(29)25(16)33)13-23(28(35)36)31-27(34)18-7-8-24-22(14-18)30-26(19-9-10-37-15-19)32(24)20-5-3-2-4-6-20/h7-12,14-15,20,23,33H,2-6,13H2,1H3,(H,31,34)(H,35,36)

InChIKey

PWYZWVSRZPAYFG-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-hydroxy-5-methylphenyl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic 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]+	522.17903	222.5
[M+Na]+	544.16097	227.1
[M-H]-	520.16447	232.3
[M+NH4]+	539.20557	227.4
[M+K]+	560.13491	222.1
[M+H-H2O]+	504.16901	213.4
[M+HCOO]-	566.16995	231.1
[M+CH3COO]-	580.18560	228.8
[M+Na-2H]-	542.14642	216.3
[M]+	521.17120	225.0
[M]-	521.17230	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.17903

222.5

[M+Na]+

544.16097

227.1

[M-H]-

520.16447

232.3

[M+NH4]+

539.20557

227.4

[M+K]+

560.13491

222.1

[M+H-H2O]+

504.16901

213.4

[M+HCOO]-

566.16995

231.1

[M+CH3COO]-

580.18560

228.8

[M+Na-2H]-

542.14642

216.3

[M]+

521.17120

225.0

[M]-

521.17230

225.0

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

Schembl5112987

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe