CID 9575208

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

Structural Information

Molecular Formula
C29H26FN5O7
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=CC=C(C=C5)[N+](=O)[O-])F
InChI
InChI=1S/C29H26FN5O7/c1-42-21-8-2-18(3-9-21)25(31-39)17-32-10-12-33(13-11-32)27-15-26-22(14-24(27)30)28(36)23(29(37)38)16-34(26)19-4-6-20(7-5-19)35(40)41/h2-9,14-16,39H,10-13,17H2,1H3,(H,37,38)/b31-25-
InChIKey
ZKBDYHLEIFSGAK-GDWJVWIDSA-N
Compound name
6-fluoro-7-[4-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]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

575.18164 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.18892 232.4
[M+Na]+ 598.17086 233.9
[M-H]- 574.17436 238.7
[M+NH4]+ 593.21546 229.0
[M+K]+ 614.14480 224.6
[M+H-H2O]+ 558.17890 221.1
[M+HCOO]- 620.17984 242.9
[M+CH3COO]- 634.19549 251.7
[M+Na-2H]- 596.15631 233.6
[M]+ 575.18109 228.2
[M]- 575.18219 228.2
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

No patent data available for this compound.