CID 448872

Udp-4-fluoro-4-deoxy-alpha-d-glucose

Structural Information

Molecular Formula
C15H23FN2O16P2
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)F)O)O)O)O
InChI
InChI=1S/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKey
OAPPZHVTNHJVAL-JZMIEXBBSA-N
Compound name
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

568.05066 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.05794 212.0
[M+Na]+ 591.03988 214.2
[M-H]- 567.04338 207.7
[M+NH4]+ 586.08448 211.4
[M+K]+ 607.01382 210.8
[M+H-H2O]+ 551.04792 201.0
[M+HCOO]- 613.04886 214.0
[M+CH3COO]- 627.06451 240.2
[M+Na-2H]- 589.02533 218.5
[M]+ 568.05011 202.1
[M]- 568.05121 202.1
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

patents stripe