PubChemLite - Chembl213807 (C36H33ClFN3O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=C(C=C(C=C4)OCC5=C(C=CC(=C5)C(=O)NCCO)C6=CC=C(C=C6)Cl)F

InChI

InChI=1S/C36H33ClFN3O5/c37-26-10-6-22(7-11-26)29-13-8-23(35(43)39-16-17-42)18-25(29)21-46-28-12-14-30(31(38)20-28)34-40-32-19-24(36(44)45)9-15-33(32)41(34)27-4-2-1-3-5-27/h6-15,18-20,27,42H,1-5,16-17,21H2,(H,39,43)(H,44,45)

InChIKey

XRQTUPXDVGGSJV-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)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]+	642.21658	250.8
[M+Na]+	664.19852	254.4
[M-H]-	640.20202	260.2
[M+NH4]+	659.24312	249.4
[M+K]+	680.17246	246.5
[M+H-H2O]+	624.20656	236.5
[M+HCOO]-	686.20750	257.1
[M+CH3COO]-	700.22315	253.8
[M+Na-2H]-	662.18397	244.5
[M]+	641.20875	251.8
[M]-	641.20985	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.21658

250.8

[M+Na]+

664.19852

254.4

[M-H]-

640.20202

260.2

[M+NH4]+

659.24312

249.4

[M+K]+

680.17246

246.5

[M+H-H2O]+

624.20656

236.5

[M+HCOO]-

686.20750

257.1

[M+CH3COO]-

700.22315

253.8

[M+Na-2H]-

662.18397

244.5

[M]+

641.20875

251.8

[M]-

641.20985

251.8

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

Chembl213807

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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