CID 218022

1-piperazinecarboxylic acid, 4-(1-(4-methoxyphenyl)-3-phenylpropyl)-, ethyl ester, (z)-2-butenedioate, hydrate (2:2:1)

Structural Information

Molecular Formula
C23H30N2O3
SMILES
CCOC(=O)N1CCN(CC1)C(CCC2=CC=CC=C2)C3=CC=C(C=C3)OC
InChI
InChI=1S/C23H30N2O3/c1-3-28-23(26)25-17-15-24(16-18-25)22(14-9-19-7-5-4-6-8-19)20-10-12-21(27-2)13-11-20/h4-8,10-13,22H,3,9,14-18H2,1-2H3
InChIKey
ZEUOLKHNIGXQNU-UHFFFAOYSA-N
Compound name
ethyl 4-[1-(4-methoxyphenyl)-3-phenylpropyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.22565 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.232926 195.9
[M+Na]+ 405.214868 197.9
[M-H]- 381.218374 200.9
[M+NH4]+ 400.259473 203.6
[M+K]+ 421.188808 193.7
[M+H-H2O]+ 365.222910 183.9
[M+HCOO]- 427.223851 210.1
[M+CH3COO]- 441.239501 219.0
[M+Na-2H]- 403.200316 194.9
[M]+ 382.22510142 194.7
[M]- 382.22619858 194.7
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.