CID 3044642

4-piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, pentyl ester, ethanedioate (1:2)

Structural Information

Molecular Formula

C₁₈H₂₈N₂O₂

SMILES

CCCCCOC(=O)C1(CCN(CC1)CC2=CC=CC=C2)N

InChI

InChI=1S/C18H28N2O2/c1-2-3-7-14-22-17(21)18(19)10-12-20(13-11-18)15-16-8-5-4-6-9-16/h4-6,8-9H,2-3,7,10-15,19H2,1H3

InChIKey

CFEYZUADMUPWGA-UHFFFAOYSA-N

Compound name

pentyl 4-amino-1-benzylpiperidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 304.2151 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

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]+	305.222376	176.3
[M+Na]+	327.204318	179.1
[M-H]-	303.207824	179.5
[M+NH4]+	322.248923	190.8
[M+K]+	343.178258	175.7
[M+H-H2O]+	287.212360	167.5
[M+HCOO]-	349.213301	193.7
[M+CH3COO]-	363.228951	206.0
[M+Na-2H]-	325.189766	177.9
[M]+	304.21455142	173.4
[M]-	304.21564858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe