CID 216750

4-((2-(phenylmethyl)phenyl)methyl)-1-piperazinepropanoic acid methyl ester maleate

Structural Information

Molecular Formula
C22H28N2O2
SMILES
COC(=O)CCN1CCN(CC1)CC2=CC=CC=C2CC3=CC=CC=C3
InChI
InChI=1S/C22H28N2O2/c1-26-22(25)11-12-23-13-15-24(16-14-23)18-21-10-6-5-9-20(21)17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3
InChIKey
CEDDZNHZDRLKOW-UHFFFAOYSA-N
Compound name
methyl 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.2151 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.22238 188.6
[M+Na]+ 375.20432 191.5
[M-H]- 351.20782 193.6
[M+NH4]+ 370.24892 197.7
[M+K]+ 391.17826 186.2
[M+H-H2O]+ 335.21236 176.8
[M+HCOO]- 397.21330 204.0
[M+CH3COO]- 411.22895 213.8
[M+Na-2H]- 373.18977 189.1
[M]+ 352.21455 186.4
[M]- 352.21565 186.4
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.