CID 507809

Schembl6441736

Structural Information

Molecular Formula
C27H22FN3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=CC=CC=C5
InChI
InChI=1S/C27H22FN3O3/c28-22-12-11-20(18-7-3-1-4-8-18)24-23(22)21(17-29-24)25(32)27(34)31-15-13-30(14-16-31)26(33)19-9-5-2-6-10-19/h1-12,17,29H,13-16H2
InChIKey
KRGIRMCULSGOGZ-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

455.16452 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.17180 208.7
[M+Na]+ 478.15374 213.5
[M-H]- 454.15724 215.3
[M+NH4]+ 473.19834 213.5
[M+K]+ 494.12768 205.6
[M+H-H2O]+ 438.16178 195.3
[M+HCOO]- 500.16272 219.8
[M+CH3COO]- 514.17837 214.6
[M+Na-2H]- 476.13919 205.5
[M]+ 455.16397 203.7
[M]- 455.16507 203.7
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

patents stripe