PubChemLite - 4-[[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl-phenyl-carbamoyl]amino]benzoic acid (C29H32FN3O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC=C(C=C2)F)CCCN(C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C29H32FN3O3/c30-25-11-7-22(8-12-25)21-23-15-19-32(20-16-23)17-4-18-33(27-5-2-1-3-6-27)29(36)31-26-13-9-24(10-14-26)28(34)35/h1-3,5-14,23H,4,15-21H2,(H,31,36)(H,34,35)

InChIKey

PCVDQKZLQGSPHX-UHFFFAOYSA-N

Compound name

4-[[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl-phenylcarbamoyl]amino]benzoic 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]+	490.25005	219.1
[M+Na]+	512.23199	218.6
[M-H]-	488.23549	226.7
[M+NH4]+	507.27659	222.3
[M+K]+	528.20593	213.0
[M+H-H2O]+	472.24003	205.1
[M+HCOO]-	534.24097	233.8
[M+CH3COO]-	548.25662	244.3
[M+Na-2H]-	510.21744	216.5
[M]+	489.24222	213.6
[M]-	489.24332	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.25005

219.1

[M+Na]+

512.23199

218.6

[M-H]-

488.23549

226.7

[M+NH4]+

507.27659

222.3

[M+K]+

528.20593

213.0

[M+H-H2O]+

472.24003

205.1

[M+HCOO]-

534.24097

233.8

[M+CH3COO]-

548.25662

244.3

[M+Na-2H]-

510.21744

216.5

[M]+

489.24222

213.6

[M]-

489.24332

213.6

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

4-[[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl-phenyl-carbamoyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe