PubChemLite - Chembl411712 (C39H37ClFN3O4)

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)N6CCCCC6)C7=CC=C(C=C7)Cl)F

InChI

InChI=1S/C39H37ClFN3O4/c40-29-13-9-25(10-14-29)32-16-11-26(38(45)43-19-5-2-6-20-43)21-28(32)24-48-31-15-17-33(34(41)23-31)37-42-35-22-27(39(46)47)12-18-36(35)44(37)30-7-3-1-4-8-30/h9-18,21-23,30H,1-8,19-20,24H2,(H,46,47)

InChIKey

QHMSRISIRCNPDC-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)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]+	666.25295	259.1
[M+Na]+	688.23489	260.8
[M-H]-	664.23839	269.5
[M+NH4]+	683.27949	255.2
[M+K]+	704.20883	251.8
[M+H-H2O]+	648.24293	241.6
[M+HCOO]-	710.24387	259.7
[M+CH3COO]-	724.25952	260.1
[M+Na-2H]-	686.22034	249.0
[M]+	665.24512	255.0
[M]-	665.24622	255.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.25295

259.1

[M+Na]+

688.23489

260.8

[M-H]-

664.23839

269.5

[M+NH4]+

683.27949

255.2

[M+K]+

704.20883

251.8

[M+H-H2O]+

648.24293

241.6

[M+HCOO]-

710.24387

259.7

[M+CH3COO]-

724.25952

260.1

[M+Na-2H]-

686.22034

249.0

[M]+

665.24512

255.0

[M]-

665.24622

255.0

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

Chembl411712

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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