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

literature stripe

Patent stripe

patents stripe