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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.28496 205.0
[M+Na]+ 431.26690 205.1
[M-H]- 407.27040 212.0
[M+NH4]+ 426.31150 215.1
[M+K]+ 447.24084 201.7
[M+H-H2O]+ 391.27494 193.4
[M+HCOO]- 453.27588 220.9
[M+CH3COO]- 467.29153 230.3
[M+Na-2H]- 429.25235 203.8
[M]+ 408.27713 203.5
[M]- 408.27823 203.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.