CID 3073543

149848-12-4

Structural Information

Molecular Formula
C28H38N2O4
SMILES
CCC(=O)OC(CCN1CCN(CC1)CCC(C2=CC=CC=C2)OC(=O)CC)C3=CC=CC=C3
InChI
InChI=1S/C28H38N2O4/c1-3-27(31)33-25(23-11-7-5-8-12-23)15-17-29-19-21-30(22-20-29)18-16-26(34-28(32)4-2)24-13-9-6-10-14-24/h5-14,25-26H,3-4,15-22H2,1-2H3
InChIKey
RKHGBIDHEXKZLE-UHFFFAOYSA-N
Compound name
[1-phenyl-3-[4-(3-phenyl-3-propanoyloxypropyl)piperazin-1-yl]propyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.28317 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.29045 217.8
[M+Na]+ 489.27239 216.0
[M-H]- 465.27589 221.5
[M+NH4]+ 484.31699 221.3
[M+K]+ 505.24633 212.2
[M+H-H2O]+ 449.28043 205.0
[M+HCOO]- 511.28137 228.7
[M+CH3COO]- 525.29702 235.3
[M+Na-2H]- 487.25784 213.0
[M]+ 466.28262 217.4
[M]- 466.28372 217.4
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.