CID 3049816

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

Structural Information

Molecular Formula
C22H33F3N4O2
SMILES
CCOC(=O)C(C)N1CCN(CC1)CCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C22H33F3N4O2/c1-3-31-21(30)18(2)28-13-9-26(10-14-28)7-8-27-11-15-29(16-12-27)20-6-4-5-19(17-20)22(23,24)25/h4-6,17-18H,3,7-16H2,1-2H3
InChIKey
IVNPDKSUTXOORO-UHFFFAOYSA-N
Compound name
ethyl 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

442.25555 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.26283 210.9
[M+Na]+ 465.24477 212.0
[M-H]- 441.24827 208.6
[M+NH4]+ 460.28937 213.5
[M+K]+ 481.21871 206.5
[M+H-H2O]+ 425.25281 195.6
[M+HCOO]- 487.25375 213.3
[M+CH3COO]- 501.26940 230.1
[M+Na-2H]- 463.23022 205.9
[M]+ 442.25500 201.6
[M]- 442.25610 201.6
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.