CID 3044733

4-piperidinecarboxylic acid, 4-(benzoylamino)-1-(phenylmethyl)-, butyl ester, ethanedioate (1:1)

Structural Information

Molecular Formula
C24H30N2O3
SMILES
CCCCOC(=O)C1(CCN(CC1)CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C24H30N2O3/c1-2-3-18-29-23(28)24(25-22(27)21-12-8-5-9-13-21)14-16-26(17-15-24)19-20-10-6-4-7-11-20/h4-13H,2-3,14-19H2,1H3,(H,25,27)
InChIKey
RTSPZYDZWQSNHA-UHFFFAOYSA-N
Compound name
butyl 4-benzamido-1-benzylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.22565 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.232926 198.5
[M+Na]+ 417.214868 199.6
[M-H]- 393.218374 204.6
[M+NH4]+ 412.259473 208.5
[M+K]+ 433.188808 195.4
[M+H-H2O]+ 377.222910 187.4
[M+HCOO]- 439.223851 215.1
[M+CH3COO]- 453.239501 222.0
[M+Na-2H]- 415.200316 199.3
[M]+ 394.22510142 195.8
[M]- 394.22619858 195.8
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.