CID 3073544

149848-13-5

Structural Information

Molecular Formula
C36H38N2O4
SMILES
C1CN(CCN1CCC(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)CCC(C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C36H38N2O4/c39-35(31-17-9-3-10-18-31)41-33(29-13-5-1-6-14-29)21-23-37-25-27-38(28-26-37)24-22-34(30-15-7-2-8-16-30)42-36(40)32-19-11-4-12-20-32/h1-20,33-34H,21-28H2
InChIKey
DESSPLIMLYZHPJ-UHFFFAOYSA-N
Compound name
[3-[4-(3-benzoyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.28314 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.29042 238.1
[M+Na]+ 585.27236 234.3
[M-H]- 561.27586 246.6
[M+NH4]+ 580.31696 235.6
[M+K]+ 601.24630 228.4
[M+H-H2O]+ 545.28040 221.8
[M+HCOO]- 607.28134 247.7
[M+CH3COO]- 621.29699 239.9
[M+Na-2H]- 583.25781 234.0
[M]+ 562.28259 233.7
[M]- 562.28369 233.7
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.