CID 16080034

3-quinolinecarboxylic acid, 7-fluoro-1,4-dihydro-4-oxo-1-.beta.-d-ribofuranosyl-, methyl ester

Structural Information

Molecular Formula
C16H16FNO7
SMILES
COC(=O)C1=CN(C2=C(C1=O)C=CC(=C2)F)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C16H16FNO7/c1-24-16(23)9-5-18(15-14(22)13(21)11(6-19)25-15)10-4-7(17)2-3-8(10)12(9)20/h2-5,11,13-15,19,21-22H,6H2,1H3/t11-,13-,14-,15-/m1/s1
InChIKey
OTCYTURINLURQS-NMFUWQPSSA-N
Compound name
methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-4-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.0911 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09838 175.5
[M+Na]+ 376.08032 184.8
[M-H]- 352.08382 178.5
[M+NH4]+ 371.12492 187.1
[M+K]+ 392.05426 182.3
[M+H-H2O]+ 336.08836 168.2
[M+HCOO]- 398.08930 189.5
[M+CH3COO]- 412.10495 207.8
[M+Na-2H]- 374.06577 174.5
[M]+ 353.09055 177.6
[M]- 353.09165 177.6
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.