CID 3044648

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

Structural Information

Molecular Formula

C₂₁H₃₄N₂O₂

SMILES

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

InChI

InChI=1S/C21H34N2O2/c1-2-3-4-5-6-10-17-25-20(24)21(22)13-15-23(16-14-21)18-19-11-8-7-9-12-19/h7-9,11-12H,2-6,10,13-18,22H2,1H3

InChIKey

UEOCDWBGBOBONR-UHFFFAOYSA-N

Compound name

octyl 4-amino-1-benzylpiperidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 346.26202 Da
Monoisotopic Mass: 4.5
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]+	347.269296	189.3
[M+Na]+	369.251238	190.7
[M-H]-	345.254744	191.8
[M+NH4]+	364.295843	202.0
[M+K]+	385.225178	186.6
[M+H-H2O]+	329.259280	179.9
[M+HCOO]-	391.260221	205.7
[M+CH3COO]-	405.275871	215.0
[M+Na-2H]-	367.236686	189.3
[M]+	346.26147142	187.4
[M]-	346.26256858	187.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe