PubChemLite - Chembl378026 (C36H33ClFN3O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=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/C36H33ClFN3O4/c1-40(2)35(42)23-10-15-29(22-8-12-26(37)13-9-22)25(18-23)21-45-28-14-16-30(31(38)20-28)34-39-32-19-24(36(43)44)11-17-33(32)41(34)27-6-4-3-5-7-27/h8-20,27H,3-7,21H2,1-2H3,(H,43,44)

InChIKey

LAPUEQHNBGENHI-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)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]+	626.22164	250.9
[M+Na]+	648.20358	255.4
[M-H]-	624.20708	262.8
[M+NH4]+	643.24818	251.5
[M+K]+	664.17752	248.2
[M+H-H2O]+	608.21162	236.0
[M+HCOO]-	670.21256	258.9
[M+CH3COO]-	684.22821	255.0
[M+Na-2H]-	646.18903	243.6
[M]+	625.21381	253.3
[M]-	625.21491	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.22164

250.9

[M+Na]+

648.20358

255.4

[M-H]-

624.20708

262.8

[M+NH4]+

643.24818

251.5

[M+K]+

664.17752

248.2

[M+H-H2O]+

608.21162

236.0

[M+HCOO]-

670.21256

258.9

[M+CH3COO]-

684.22821

255.0

[M+Na-2H]-

646.18903

243.6

[M]+

625.21381

253.3

[M]-

625.21491

253.3

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

Chembl378026

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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