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 239.9
[M+Na]+ 585.27236 253.5
[M+NH4]+ 580.31696 244.9
[M+K]+ 601.24630 244.2
[M-H]- 561.27586 248.1
[M+Na-2H]- 583.25781 250.8
[M]+ 562.28259 244.1
[M]- 562.28369 244.1
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.