CID 49766765

1-ethyl-6-fluoro-7-[4-[2-(2-furyl)-2-oxo-ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C22H22FN3O5
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC(=O)C4=CC=CO4)F)C(=O)O
InChI
InChI=1S/C22H22FN3O5/c1-2-25-12-15(22(29)30)21(28)14-10-16(23)18(11-17(14)25)26-7-5-24(6-8-26)13-19(27)20-4-3-9-31-20/h3-4,9-12H,2,5-8,13H2,1H3,(H,29,30)
InChIKey
SBRZXHRVECGZQK-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-7-[4-[2-(furan-2-yl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.15436 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.16164 200.3
[M+Na]+ 450.14358 208.2
[M-H]- 426.14708 205.6
[M+NH4]+ 445.18818 206.3
[M+K]+ 466.11752 203.6
[M+H-H2O]+ 410.15162 188.9
[M+HCOO]- 472.15256 212.5
[M+CH3COO]- 486.16821 226.5
[M+Na-2H]- 448.12903 197.7
[M]+ 427.15381 201.6
[M]- 427.15491 201.6
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

No patent data available for this compound.