CID 474724

Schembl10920267

Structural Information

Molecular Formula
C25H24FN3O4
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CC(=O)C5=CC=CC=C5)F)C(=O)O
InChI
InChI=1S/C25H24FN3O4/c26-20-12-18-21(29(17-6-7-17)14-19(24(18)31)25(32)33)13-22(20)28-10-8-27(9-11-28)15-23(30)16-4-2-1-3-5-16/h1-5,12-14,17H,6-11,15H2,(H,32,33)
InChIKey
PGYPSEJQUDAOLJ-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-4-oxo-7-(4-phenacylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

449.17508 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.18236 211.6
[M+Na]+ 472.16430 218.8
[M-H]- 448.16780 217.8
[M+NH4]+ 467.20890 211.3
[M+K]+ 488.13824 210.7
[M+H-H2O]+ 432.17234 199.0
[M+HCOO]- 494.17328 221.9
[M+CH3COO]- 508.18893 217.1
[M+Na-2H]- 470.14975 208.7
[M]+ 449.17453 210.2
[M]- 449.17563 210.2
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.