CID 9575204

3-quinolinecarboxylic acid, 6-fluoro-7-[4-[(2e)-2-(4-fluorophenyl)-2-(hydroxyimino)ethyl]-1-piperazinyl]-1,4-dihydro-1-(4-nitrophenyl)-4-oxo-

Structural Information

Molecular Formula
C28H23F2N5O6
SMILES
C1CN(CCN1C/C(=N/O)/C2=CC=C(C=C2)F)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)[N+](=O)[O-])F
InChI
InChI=1S/C28H23F2N5O6/c29-18-3-1-17(2-4-18)24(31-39)16-32-9-11-33(12-10-32)26-14-25-21(13-23(26)30)27(36)22(28(37)38)15-34(25)19-5-7-20(8-6-19)35(40)41/h1-8,13-15,39H,9-12,16H2,(H,37,38)/b31-24-
InChIKey
FBFYEVGYVYWZKR-QLTSDVKISA-N
Compound name
6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-1-(4-nitrophenyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.1616 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.16888 229.4
[M+Na]+ 586.15082 231.9
[M-H]- 562.15432 234.4
[M+NH4]+ 581.19542 226.6
[M+K]+ 602.12476 221.2
[M+H-H2O]+ 546.15886 217.4
[M+HCOO]- 608.15980 239.1
[M+CH3COO]- 622.17545 249.1
[M+Na-2H]- 584.13627 230.0
[M]+ 563.16105 222.8
[M]- 563.16215 222.8
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.