PubChemLite - 1h-benzimidazole-5-carboxylic acid, 2-[4-[[4'-chloro-4-[(4-hydroxy-1-piperidinyl)carbonyl][1,1'-biphenyl]-2-yl]methoxy]-2-fluorophenyl]- (C33H27ClFN3O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1O)C(=O)C2=CC(=C(C=C2)C3=CC=C(C=C3)Cl)COC4=CC(=C(C=C4)C5=NC6=C(N5)C=C(C=C6)C(=O)O)F

InChI

InChI=1S/C33H27ClFN3O5/c34-23-5-1-19(2-6-23)26-8-3-20(32(40)38-13-11-24(39)12-14-38)15-22(26)18-43-25-7-9-27(28(35)17-25)31-36-29-10-4-21(33(41)42)16-30(29)37-31/h1-10,15-17,24,39H,11-14,18H2,(H,36,37)(H,41,42)

InChIKey

GTFYIMGPSGJSQX-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-3H-benzimidazole-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]+	600.16963	239.2
[M+Na]+	622.15157	244.6
[M-H]-	598.15507	246.8
[M+NH4]+	617.19617	237.9
[M+K]+	638.12551	235.9
[M+H-H2O]+	582.15961	225.1
[M+HCOO]-	644.16055	242.7
[M+CH3COO]-	658.17620	242.7
[M+Na-2H]-	620.13702	233.1
[M]+	599.16180	238.6
[M]-	599.16290	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.16963

239.2

[M+Na]+

622.15157

244.6

[M-H]-

598.15507

246.8

[M+NH4]+

617.19617

237.9

[M+K]+

638.12551

235.9

[M+H-H2O]+

582.15961

225.1

[M+HCOO]-

644.16055

242.7

[M+CH3COO]-

658.17620

242.7

[M+Na-2H]-

620.13702

233.1

[M]+

599.16180

238.6

[M]-

599.16290

238.6

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

1h-benzimidazole-5-carboxylic acid, 2-[4-[[4'-chloro-4-[(4-hydroxy-1-piperidinyl)carbonyl][1,1'-biphenyl]-2-yl]methoxy]-2-fluorophenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe