CID 3044654

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

Structural Information

Molecular Formula

C₁₉H₂₈N₂O₂

SMILES

C1CCC(CC1)OC(=O)C2(CCN(CC2)CC3=CC=CC=C3)N

InChI

InChI=1S/C19H28N2O2/c20-19(18(22)23-17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15,20H2

InChIKey

SGSDBSZXHJRGKF-UHFFFAOYSA-N

Compound name

cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 316.2151 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]+	317.222376	178.9
[M+Na]+	339.204318	179.4
[M-H]-	315.207824	184.3
[M+NH4]+	334.248923	191.9
[M+K]+	355.178258	175.8
[M+H-H2O]+	299.212360	168.8
[M+HCOO]-	361.213301	192.9
[M+CH3COO]-	375.228951	206.2
[M+Na-2H]-	337.189766	179.2
[M]+	316.21455142	169.3
[M]-	316.21564858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe