CID 3078574

121759-24-8

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]+ 439.259136 209.2
[M+Na]+ 461.241078 208.3
[M-H]- 437.244584 213.3
[M+NH4]+ 456.285683 213.9
[M+K]+ 477.215018 204.8
[M+H-H2O]+ 421.249120 196.8
[M+HCOO]- 483.250061 220.7
[M+CH3COO]- 497.265711 229.6
[M+Na-2H]- 459.226526 205.4
[M]+ 438.25131142 208.2
[M]- 438.25240858 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.