CID 9575205

1-(4-amino-2-fluoro-phenyl)-6-fluoro-7-[4-[(2e)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C29H27F2N5O5
SMILES
COC1=CC=C(C=C1)/C(=N\O)/CN2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=C(C=C(C=C5)N)F)F
InChI
InChI=1S/C29H27F2N5O5/c1-41-19-5-2-17(3-6-19)24(33-40)16-34-8-10-35(11-9-34)27-14-26-20(13-23(27)31)28(37)21(29(38)39)15-36(26)25-7-4-18(32)12-22(25)30/h2-7,12-15,40H,8-11,16,32H2,1H3,(H,38,39)/b33-24-
InChIKey
NRNDJPQSYSNQMD-GIBOGKFOSA-N
Compound name
1-(4-amino-2-fluorophenyl)-6-fluoro-7-[4-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.198 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.20528 236.8
[M+Na]+ 586.18722 242.0
[M-H]- 562.19072 241.9
[M+NH4]+ 581.23182 235.2
[M+K]+ 602.16116 235.1
[M+H-H2O]+ 546.19526 220.9
[M+HCOO]- 608.19620 246.1
[M+CH3COO]- 622.21185 259.9
[M+Na-2H]- 584.17267 232.8
[M]+ 563.19745 232.7
[M]- 563.19855 232.7
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.