CID 135771962

1-ethyl-6-fluoro-4-oxo-7-[4-[2-oxo-2-[[(2s,5r)-5-(6-oxo-1h-purin-9-yl)tetrahydrofuran-2-yl]methoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C28H30FN7O7
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC(=O)OC[C@@H]4CC[C@@H](O4)N5C=NC6=C5N=CNC6=O)F)C(=O)O
InChI
InChI=1S/C28H30FN7O7/c1-2-34-11-18(28(40)41)25(38)17-9-19(29)21(10-20(17)34)35-7-5-33(6-8-35)12-23(37)42-13-16-3-4-22(43-16)36-15-32-24-26(36)30-14-31-27(24)39/h9-11,14-16,22H,2-8,12-13H2,1H3,(H,40,41)(H,30,31,39)/t16-,22+/m0/s1
InChIKey
IHVSZVZYIOYOJD-KSFYIVLOSA-N
Compound name
1-ethyl-6-fluoro-4-oxo-7-[4-[2-oxo-2-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.21906 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.22634 237.2
[M+Na]+ 618.20828 242.9
[M-H]- 594.21178 241.1
[M+NH4]+ 613.25288 232.4
[M+K]+ 634.18222 237.1
[M+H-H2O]+ 578.21632 224.2
[M+HCOO]- 640.21726 239.3
[M+CH3COO]- 654.23291 239.8
[M+Na-2H]- 616.19373 228.9
[M]+ 595.21851 237.8
[M]- 595.21961 237.8
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.