CID 3073538

149848-07-7

Structural Information

Molecular Formula
C27H30N2O2
SMILES
C1CN(CCN1CCC(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C27H30N2O2/c30-27(25-14-8-3-9-15-25)31-26(24-12-6-2-7-13-24)16-17-28-18-20-29(21-19-28)22-23-10-4-1-5-11-23/h1-15,26H,16-22H2
InChIKey
BXIQIYAUMJYCLS-UHFFFAOYSA-N
Compound name
[3-(4-benzylpiperazin-1-yl)-1-phenylpropyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.23074 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.238016 203.8
[M+Na]+ 437.219958 204.1
[M-H]- 413.223464 210.8
[M+NH4]+ 432.264563 208.9
[M+K]+ 453.193898 197.7
[M+H-H2O]+ 397.228000 190.0
[M+HCOO]- 459.228941 217.3
[M+CH3COO]- 473.244591 209.4
[M+Na-2H]- 435.205406 203.6
[M]+ 414.23019142 199.1
[M]- 414.23128858 199.1
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.