CID 26017

Isonipecotic acid, 1-(beta-morpholinophenethyl)-4-phenyl-, ethyl ester, maleate (1:1)

Structural Information

Molecular Formula
C26H34N2O3
SMILES
CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCOCC3)C4=CC=CC=C4
InChI
InChI=1S/C26H34N2O3/c1-2-31-25(29)26(23-11-7-4-8-12-23)13-15-27(16-14-26)21-24(22-9-5-3-6-10-22)28-17-19-30-20-18-28/h3-12,24H,2,13-21H2,1H3
InChIKey
CAYTWZSEIVOECM-UHFFFAOYSA-N
Compound name
ethyl 1-(2-morpholin-4-yl-2-phenylethyl)-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.25696 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.26424 206.7
[M+Na]+ 445.24618 205.7
[M-H]- 421.24968 213.9
[M+NH4]+ 440.29078 212.1
[M+K]+ 461.22012 202.5
[M+H-H2O]+ 405.25422 193.1
[M+HCOO]- 467.25516 215.8
[M+CH3COO]- 481.27081 211.6
[M+Na-2H]- 443.23163 205.4
[M]+ 422.25641 199.9
[M]- 422.25751 199.9
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.