CID 3049820

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

Structural Information

Molecular Formula
C33H39F3N4O2
SMILES
CC(C(=O)OC(C1=CC=CC=C1)C2=CC=CC=C2)N3CCN(CC3)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F
InChI
InChI=1S/C33H39F3N4O2/c1-26(32(41)42-31(27-9-4-2-5-10-27)28-11-6-3-7-12-28)39-21-17-37(18-22-39)15-16-38-19-23-40(24-20-38)30-14-8-13-29(25-30)33(34,35)36/h2-14,25-26,31H,15-24H2,1H3
InChIKey
KBTCFROFBIAPAO-UHFFFAOYSA-N
Compound name
benzhydryl 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

580.3025 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.30978 237.8
[M+Na]+ 603.29172 246.3
[M+NH4]+ 598.33632 239.9
[M+K]+ 619.26566 239.7
[M-H]- 579.29522 239.5
[M+Na-2H]- 601.27717 243.5
[M]+ 580.30195 239.1
[M]- 580.30305 239.1
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.