CID 3049822

1-piperazineacetic acid, alpha-methyl-4-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-, nonyl ester, (e)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C29H47F3N4O2
SMILES
CCCCCCCCCOC(=O)C(C)N1CCN(CC1)CCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C29H47F3N4O2/c1-3-4-5-6-7-8-9-23-38-28(37)25(2)35-19-15-33(16-20-35)13-14-34-17-21-36(22-18-34)27-12-10-11-26(24-27)29(30,31)32/h10-12,24-25H,3-9,13-23H2,1-2H3
InChIKey
RUONVKNRPIUYTE-UHFFFAOYSA-N
Compound name
nonyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.3651 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.37238 235.4
[M+Na]+ 563.35432 239.9
[M+NH4]+ 558.39892 236.1
[M+K]+ 579.32826 233.8
[M-H]- 539.35782 232.2
[M+Na-2H]- 561.33977 234.9
[M]+ 540.36455 234.4
[M]- 540.36565 234.4
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.