CID 508213

1-ethyl-6-fluoro-7-[4-[2-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C28H30FN5O8
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC(=O)OC[C@@H]4C=C[C@@H](O4)N5C=C(C(=O)NC5=O)C)F)C(=O)O
InChI
InChI=1S/C28H30FN5O8/c1-3-32-13-19(27(38)39)25(36)18-10-20(29)22(11-21(18)32)33-8-6-31(7-9-33)14-24(35)41-15-17-4-5-23(42-17)34-12-16(2)26(37)30-28(34)40/h4-5,10-13,17,23H,3,6-9,14-15H2,1-2H3,(H,38,39)(H,30,37,40)/t17-,23+/m0/s1
InChIKey
QTYCOBPHZQCRJA-GAJHUEQPSA-N
Compound name
1-ethyl-6-fluoro-7-[4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.2078 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.21508 238.5
[M+Na]+ 606.19702 244.6
[M-H]- 582.20052 243.3
[M+NH4]+ 601.24162 234.1
[M+K]+ 622.17096 239.6
[M+H-H2O]+ 566.20506 224.9
[M+HCOO]- 628.20600 242.9
[M+CH3COO]- 642.22165 255.7
[M+Na-2H]- 604.18247 230.6
[M]+ 583.20725 239.6
[M]- 583.20835 239.6
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.