CID 3046250

1-piperazinepropanoic acid, 4-(2-(phenyl(3-(trifluoromethyl)phenyl)methoxy)ethyl)-, dimaleate

Structural Information

Molecular Formula
C23H27F3N2O3
SMILES
C1CN(CCN1CCC(=O)O)CCOC(C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C23H27F3N2O3/c24-23(25,26)20-8-4-7-19(17-20)22(18-5-2-1-3-6-18)31-16-15-28-13-11-27(12-14-28)10-9-21(29)30/h1-8,17,22H,9-16H2,(H,29,30)
InChIKey
NGKXQZJVSCMBTK-UHFFFAOYSA-N
Compound name
3-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.1974 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.20468 204.5
[M+Na]+ 459.18662 206.6
[M-H]- 435.19012 204.2
[M+NH4]+ 454.23122 209.2
[M+K]+ 475.16056 200.7
[M+H-H2O]+ 419.19466 190.6
[M+HCOO]- 481.19560 212.4
[M+CH3COO]- 495.21125 225.6
[M+Na-2H]- 457.17207 202.4
[M]+ 436.19685 198.0
[M]- 436.19795 198.0
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.