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]+ 415.23802 203.8
[M+Na]+ 437.21996 204.1
[M-H]- 413.22346 210.8
[M+NH4]+ 432.26456 208.9
[M+K]+ 453.19390 197.7
[M+H-H2O]+ 397.22800 190.0
[M+HCOO]- 459.22894 217.3
[M+CH3COO]- 473.24459 209.4
[M+Na-2H]- 435.20541 203.6
[M]+ 414.23019 199.1
[M]- 414.23129 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.