CID 482690

1-(4-amino-2-fluorophenyl)-6-fluoro-1,4-dihydro-7-(4-(2-(4-methoxyphenyl)-2-oxoethyl)-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid

Structural Information

Molecular Formula
C29H26F2N4O5
SMILES
COC1=CC=C(C=C1)C(=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/C29H26F2N4O5/c1-40-19-5-2-17(3-6-19)27(36)16-33-8-10-34(11-9-33)26-14-25-20(13-23(26)31)28(37)21(29(38)39)15-35(25)24-7-4-18(32)12-22(24)30/h2-7,12-15H,8-11,16,32H2,1H3,(H,38,39)
InChIKey
SGEXKBUPUPMDHN-UHFFFAOYSA-N
Compound name
1-(4-amino-2-fluorophenyl)-6-fluoro-7-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

548.18713 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.19441 234.7
[M+Na]+ 571.17635 240.7
[M-H]- 547.17985 239.7
[M+NH4]+ 566.22095 233.8
[M+K]+ 587.15029 233.5
[M+H-H2O]+ 531.18439 218.8
[M+HCOO]- 593.18533 242.8
[M+CH3COO]- 607.20098 255.0
[M+Na-2H]- 569.16180 229.5
[M]+ 548.18658 231.1
[M]- 548.18768 231.1
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.