PubChemLite - Chembl368589 (C39H37ClFN3O5)

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)N6CCC(CC6)O)C7=CC=C(C=C7)Cl)F

InChI

InChI=1S/C39H37ClFN3O5/c40-28-10-6-24(7-11-28)32-13-8-25(38(46)43-18-16-30(45)17-19-43)20-27(32)23-49-31-12-14-33(34(41)22-31)37-42-35-21-26(39(47)48)9-15-36(35)44(37)29-4-2-1-3-5-29/h6-15,20-22,29-30,45H,1-5,16-19,23H2,(H,47,48)

InChIKey

GVEQGAVYRVXEKL-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-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]+	682.24788	260.0
[M+Na]+	704.22982	261.8
[M-H]-	680.23332	269.8
[M+NH4]+	699.27442	255.0
[M+K]+	720.20376	253.5
[M+H-H2O]+	664.23786	243.3
[M+HCOO]-	726.23880	259.4
[M+CH3COO]-	740.25445	260.7
[M+Na-2H]-	702.21527	249.7
[M]+	681.24005	256.3
[M]-	681.24115	256.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.24788

260.0

[M+Na]+

704.22982

261.8

[M-H]-

680.23332

269.8

[M+NH4]+

699.27442

255.0

[M+K]+

720.20376

253.5

[M+H-H2O]+

664.23786

243.3

[M+HCOO]-

726.23880

259.4

[M+CH3COO]-

740.25445

260.7

[M+Na-2H]-

702.21527

249.7

[M]+

681.24005

256.3

[M]-

681.24115

256.3

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

Chembl368589

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe