PubChemLite - Chembl375133 (C37H35ClFN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=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/C37H35ClFN3O4/c1-22(2)40-36(43)24-10-15-30(23-8-12-27(38)13-9-23)26(18-24)21-46-29-14-16-31(32(39)20-29)35-41-33-19-25(37(44)45)11-17-34(33)42(35)28-6-4-3-5-7-28/h8-20,22,28H,3-7,21H2,1-2H3,(H,40,43)(H,44,45)

InChIKey

XTMQYZFYOUNZTG-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-5-(propan-2-ylcarbamoyl)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]+	640.23732	253.6
[M+Na]+	662.21926	257.2
[M-H]-	638.22276	264.0
[M+NH4]+	657.26386	252.9
[M+K]+	678.19320	249.3
[M+H-H2O]+	622.22730	239.1
[M+HCOO]-	684.22824	259.8
[M+CH3COO]-	698.24389	256.7
[M+Na-2H]-	660.20471	245.7
[M]+	639.22949	254.7
[M]-	639.23059	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.23732

253.6

[M+Na]+

662.21926

257.2

[M-H]-

638.22276

264.0

[M+NH4]+

657.26386

252.9

[M+K]+

678.19320

249.3

[M+H-H2O]+

622.22730

239.1

[M+HCOO]-

684.22824

259.8

[M+CH3COO]-

698.24389

256.7

[M+Na-2H]-

660.20471

245.7

[M]+

639.22949

254.7

[M]-

639.23059

254.7

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

Chembl375133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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