PubChemLite - Chembl208585 (C36H34ClFN4O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)NC1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)COC3=CC(=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)F

InChI

InChI=1S/C36H34ClFN4O4/c1-41(2)36(45)39-26-13-15-29(22-8-11-25(37)12-9-22)24(18-26)21-46-28-14-16-30(31(38)20-28)34-40-32-19-23(35(43)44)10-17-33(32)42(34)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,39,45)(H,43,44)

InChIKey

GGCIRHBWBZUBDJ-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoylamino)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-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]+	641.23258	252.5
[M+Na]+	663.21452	256.1
[M-H]-	639.21802	264.3
[M+NH4]+	658.25912	252.3
[M+K]+	679.18846	249.4
[M+H-H2O]+	623.22256	237.7
[M+HCOO]-	685.22350	261.6
[M+CH3COO]-	699.23915	256.2
[M+Na-2H]-	661.19997	246.5
[M]+	640.22475	254.5
[M]-	640.22585	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.23258

252.5

[M+Na]+

663.21452

256.1

[M-H]-

639.21802

264.3

[M+NH4]+

658.25912

252.3

[M+K]+

679.18846

249.4

[M+H-H2O]+

623.22256

237.7

[M+HCOO]-

685.22350

261.6

[M+CH3COO]-

699.23915

256.2

[M+Na-2H]-

661.19997

246.5

[M]+

640.22475

254.5

[M]-

640.22585

254.5

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

Chembl208585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe