PubChemLite - Chembl377813 (C37H35ClFN3O4)

Structural Information

Molecular Formula

SMILES

CCN(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)C(=O)C

InChI

InChI=1S/C37H35ClFN3O4/c1-3-41(23(2)43)29-14-16-31(24-9-12-27(38)13-10-24)26(19-29)22-46-30-15-17-32(33(39)21-30)36-40-34-20-25(37(44)45)11-18-35(34)42(36)28-7-5-4-6-8-28/h9-21,28H,3-8,22H2,1-2H3,(H,44,45)

InChIKey

BZXSEKPYPNQRCD-UHFFFAOYSA-N

Compound name

2-[4-[[5-[acetyl(ethyl)amino]-2-(4-chlorophenyl)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	255.0
[M+Na]+	662.21926	259.0
[M-H]-	638.22276	266.6
[M+NH4]+	657.26386	255.0
[M+K]+	678.19320	251.7
[M+H-H2O]+	622.22730	239.9
[M+HCOO]-	684.22824	262.6
[M+CH3COO]-	698.24389	258.7
[M+Na-2H]-	660.20471	247.2
[M]+	639.22949	257.6
[M]-	639.23059	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.23732

255.0

[M+Na]+

662.21926

259.0

[M-H]-

638.22276

266.6

[M+NH4]+

657.26386

255.0

[M+K]+

678.19320

251.7

[M+H-H2O]+

622.22730

239.9

[M+HCOO]-

684.22824

262.6

[M+CH3COO]-

698.24389

258.7

[M+Na-2H]-

660.20471

247.2

[M]+

639.22949

257.6

[M]-

639.23059

257.6

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

Chembl377813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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