CID 482668

Chembl59847

Structural Information

Molecular Formula
C24H24FN3O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC(=O)C4=CC=CC=C4)F)C(=O)O
InChI
InChI=1S/C24H24FN3O4/c1-2-27-14-18(24(31)32)23(30)17-12-19(25)21(13-20(17)27)28-10-8-26(9-11-28)15-22(29)16-6-4-3-5-7-16/h3-7,12-14H,2,8-11,15H2,1H3,(H,31,32)
InChIKey
ANQQUAPMHWEJAU-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-4-oxo-7-(4-phenacylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

437.17508 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.18236 206.1
[M+Na]+ 460.16430 212.2
[M-H]- 436.16780 209.4
[M+NH4]+ 455.20890 210.8
[M+K]+ 476.13824 205.5
[M+H-H2O]+ 420.17234 193.0
[M+HCOO]- 482.17328 215.9
[M+CH3COO]- 496.18893 230.4
[M+Na-2H]- 458.14975 204.0
[M]+ 437.17453 203.5
[M]- 437.17563 203.5
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

patents stripe