CID 3078574

Alpha,alpha'-diphenyl-1,4-piperazinedipropanol diacetate (ester)

Structural Information

Molecular Formula
C26H34N2O4
SMILES
CC(=O)OC(CCN1CCN(CC1)CCC(C2=CC=CC=C2)OC(=O)C)C3=CC=CC=C3
InChI
InChI=1S/C26H34N2O4/c1-21(29)31-25(23-9-5-3-6-10-23)13-15-27-17-19-28(20-18-27)16-14-26(32-22(2)30)24-11-7-4-8-12-24/h3-12,25-26H,13-20H2,1-2H3
InChIKey
PQTISKIMRCWTRN-UHFFFAOYSA-N
Compound name
[3-[4-(3-acetyloxy-3-phenylpropyl)piperazin-1-yl]-1-phenylpropyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.25186 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.25914 209.2
[M+Na]+ 461.24108 208.3
[M-H]- 437.24458 213.3
[M+NH4]+ 456.28568 213.9
[M+K]+ 477.21502 204.8
[M+H-H2O]+ 421.24912 196.8
[M+HCOO]- 483.25006 220.7
[M+CH3COO]- 497.26571 229.6
[M+Na-2H]- 459.22653 205.4
[M]+ 438.25131 208.2
[M]- 438.25241 208.2
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.