CID 3073540

149848-09-9

Structural Information

Molecular Formula
C29H34N2O2
SMILES
CCC(=O)OC(CCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H34N2O2/c1-2-28(32)33-27(24-12-6-3-7-13-24)18-19-30-20-22-31(23-21-30)29(25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,27,29H,2,18-23H2,1H3
InChIKey
KYZDOONPMHFTHG-UHFFFAOYSA-N
Compound name
[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.26202 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.26930 211.8
[M+Na]+ 465.25124 210.8
[M-H]- 441.25474 218.5
[M+NH4]+ 460.29584 215.6
[M+K]+ 481.22518 204.7
[M+H-H2O]+ 425.25928 197.8
[M+HCOO]- 487.26022 223.6
[M+CH3COO]- 501.27587 216.4
[M+Na-2H]- 463.23669 209.6
[M]+ 442.26147 207.1
[M]- 442.26257 207.1
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.