PubChemLite - 1h-benzimidazole-5-carboxylic acid, 2-[4-[[2-chloro-5-[(4-hydroxy-1-piperidinyl)carbonyl]phenyl]methoxy]-2-fluorophenyl]-1-cyclohexyl- (C33H33ClFN3O5)

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)Cl)F

InChI

InChI=1S/C33H33ClFN3O5/c34-27-10-6-20(32(40)37-14-12-24(39)13-15-37)16-22(27)19-43-25-8-9-26(28(35)18-25)31-36-29-17-21(33(41)42)7-11-30(29)38(31)23-4-2-1-3-5-23/h6-11,16-18,23-24,39H,1-5,12-15,19H2,(H,41,42)

InChIKey

WBGOTQYBKASHJJ-UHFFFAOYSA-N

Compound name

2-[4-[[2-chloro-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]+	606.21658	242.4
[M+Na]+	628.19852	245.5
[M-H]-	604.20202	250.0
[M+NH4]+	623.24312	241.3
[M+K]+	644.17246	237.7
[M+H-H2O]+	588.20656	227.9
[M+HCOO]-	650.20750	243.2
[M+CH3COO]-	664.22315	244.9
[M+Na-2H]-	626.18397	233.6
[M]+	605.20875	239.3
[M]-	605.20985	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.21658

242.4

[M+Na]+

628.19852

245.5

[M-H]-

604.20202

250.0

[M+NH4]+

623.24312

241.3

[M+K]+

644.17246

237.7

[M+H-H2O]+

588.20656

227.9

[M+HCOO]-

650.20750

243.2

[M+CH3COO]-

664.22315

244.9

[M+Na-2H]-

626.18397

233.6

[M]+

605.20875

239.3

[M]-

605.20985

239.3

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-[[2-chloro-5-[(4-hydroxy-1-piperidinyl)carbonyl]phenyl]methoxy]-2-fluorophenyl]-1-cyclohexyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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