CID 506333

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

Structural Information

Molecular Formula
C23H22FN3O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H22FN3O3/c1-14-8-9-18(24)19-17(12-25-20(14)19)21(28)23(30)27-11-10-26(13-15(27)2)22(29)16-6-4-3-5-7-16/h3-9,12,15,25H,10-11,13H2,1-2H3/t15-/m1/s1
InChIKey
JFCQCMFZVHKPND-OAHLLOKOSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.16452 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.17180 197.7
[M+Na]+ 430.15374 204.4
[M-H]- 406.15724 201.9
[M+NH4]+ 425.19834 205.8
[M+K]+ 446.12768 197.7
[M+H-H2O]+ 390.16178 186.3
[M+HCOO]- 452.16272 209.3
[M+CH3COO]- 466.17837 205.1
[M+Na-2H]- 428.13919 193.6
[M]+ 407.16397 194.7
[M]- 407.16507 194.7
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.