CID 506302

1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4,5,6,7-tetrafluoro-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C22H17F4N3O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=C(C(=C3F)F)F)F)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H17F4N3O3/c1-11-10-28(21(31)12-5-3-2-4-6-12)7-8-29(11)22(32)20(30)13-9-27-19-14(13)15(23)16(24)17(25)18(19)26/h2-6,9,11,27H,7-8,10H2,1H3/t11-/m1/s1
InChIKey
PUWFTXWMHCZHRT-LLVKDONJSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.1206 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.12788 203.1
[M+Na]+ 470.10982 212.3
[M-H]- 446.11332 204.2
[M+NH4]+ 465.15442 210.0
[M+K]+ 486.08376 204.3
[M+H-H2O]+ 430.11786 189.6
[M+HCOO]- 492.11880 211.8
[M+CH3COO]- 506.13445 230.4
[M+Na-2H]- 468.09527 196.4
[M]+ 447.12005 197.7
[M]- 447.12115 197.7
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.