CID 508214

Chembl1823694

Structural Information

Molecular Formula
C29H30FN5O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CN3CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F
InChI
InChI=1S/C29H30FN5O8/c1-16-12-35(29(41)31-27(16)38)24-5-4-18(43-24)15-42-25(36)14-32-6-8-33(9-7-32)23-11-22-19(10-21(23)30)26(37)20(28(39)40)13-34(22)17-2-3-17/h4-5,10-13,17-18,24H,2-3,6-9,14-15H2,1H3,(H,39,40)(H,31,38,41)/t18-,24+/m0/s1
InChIKey
ZLGSQILIYXYAOK-MHECFPHRSA-N
Compound name
1-cyclopropyl-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

2
References

0
Patents

595.2078 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.21508 246.1
[M+Na]+ 618.19702 253.4
[M-H]- 594.20052 253.3
[M+NH4]+ 613.24162 237.2
[M+K]+ 634.17096 245.7
[M+H-H2O]+ 578.20506 234.0
[M+HCOO]- 640.20600 250.8
[M+CH3COO]- 654.22165 248.7
[M+Na-2H]- 616.18247 237.2
[M]+ 595.20725 248.5
[M]- 595.20835 248.5
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.