CID 26013

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

Structural Information

Molecular Formula
C24H32N2O2
SMILES
CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N(C)C)C3=CC=CC=C3
InChI
InChI=1S/C24H32N2O2/c1-4-28-23(27)24(21-13-9-6-10-14-21)15-17-26(18-16-24)19-22(25(2)3)20-11-7-5-8-12-20/h5-14,22H,4,15-19H2,1-3H3
InChIKey
RTWDXWJKZBGYIM-UHFFFAOYSA-N
Compound name
ethyl 1-[2-(dimethylamino)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.24637 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.25365 196.2
[M+Na]+ 403.23559 197.3
[M-H]- 379.23909 203.8
[M+NH4]+ 398.28019 207.5
[M+K]+ 419.20953 194.3
[M+H-H2O]+ 363.24363 185.1
[M+HCOO]- 425.24457 212.9
[M+CH3COO]- 439.26022 224.5
[M+Na-2H]- 401.22104 196.1
[M]+ 380.24582 194.1
[M]- 380.24692 194.1
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.