CID 26858

Isonipecotic acid, 1-(beta-(diethylamino)phenethyl)-4-phenyl-, ethyl ester, maleate (1:2)

Structural Information

Molecular Formula

C₂₆H₃₆N₂O₂

SMILES

CCN(CC)C(CN1CCC(CC1)(C2=CC=CC=C2)C(=O)OCC)C3=CC=CC=C3

InChI

InChI=1S/C26H36N2O2/c1-4-28(5-2)24(22-13-9-7-10-14-22)21-27-19-17-26(18-20-27,25(29)30-6-3)23-15-11-8-12-16-23/h7-16,24H,4-6,17-21H2,1-3H3

InChIKey

HHAFZKGDRZAVTD-UHFFFAOYSA-N

Compound name

ethyl 1-[2-(diethylamino)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 408.27768 Da
Monoisotopic Mass: 4.7
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]+	409.284956	205.0
[M+Na]+	431.266898	205.1
[M-H]-	407.270404	212.0
[M+NH4]+	426.311503	215.1
[M+K]+	447.240838	201.7
[M+H-H2O]+	391.274940	193.4
[M+HCOO]-	453.275881	220.9
[M+CH3COO]-	467.291531	230.3
[M+Na-2H]-	429.252346	203.8
[M]+	408.27713142	203.5
[M]-	408.27822858	203.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.