CID 135771963

1-cyclopropyl-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
C29H30FN7O7
SMILES
C1C[C@@H](O[C@@H]1COC(=O)CN2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F)N6C=NC7=C6N=CNC7=O
InChI
InChI=1S/C29H30FN7O7/c30-20-9-18-21(36(16-1-2-16)11-19(26(18)39)29(41)42)10-22(20)35-7-5-34(6-8-35)12-24(38)43-13-17-3-4-23(44-17)37-15-33-25-27(37)31-14-32-28(25)40/h9-11,14-17,23H,1-8,12-13H2,(H,41,42)(H,31,32,40)/t17-,23+/m0/s1
InChIKey
NABFOCAGSCUBNY-GAJHUEQPSA-N
Compound name
1-cyclopropyl-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

607.21906 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.22634 247.5
[M+Na]+ 630.20828 254.5
[M-H]- 606.21178 253.5
[M+NH4]+ 625.25288 238.2
[M+K]+ 646.18222 245.7
[M+H-H2O]+ 590.21632 236.2
[M+HCOO]- 652.21726 249.8
[M+CH3COO]- 666.23291 249.1
[M+Na-2H]- 628.19373 237.8
[M]+ 607.21851 249.1
[M]- 607.21961 249.1
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.