CID 16077266

Chembl262471

Structural Information

Molecular Formula
C28H33F2N3O2
SMILES
C1CCC(CC1)N2CC(CC2=O)C(=O)N3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChI
InChI=1S/C28H33F2N3O2/c29-23-10-6-20(7-11-23)27(21-8-12-24(30)13-9-21)31-14-16-32(17-15-31)28(35)22-18-26(34)33(19-22)25-4-2-1-3-5-25/h6-13,22,25,27H,1-5,14-19H2
InChIKey
NBJDYXUVUUDMDA-UHFFFAOYSA-N
Compound name
4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1-cyclohexylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

481.2541 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.26138 219.8
[M+Na]+ 504.24332 219.8
[M-H]- 480.24682 226.1
[M+NH4]+ 499.28792 222.7
[M+K]+ 520.21726 212.3
[M+H-H2O]+ 464.25136 204.0
[M+HCOO]- 526.25230 224.6
[M+CH3COO]- 540.26795 222.9
[M+Na-2H]- 502.22877 209.0
[M]+ 481.25355 206.5
[M]- 481.25465 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.