CID 11809635

161599-46-8

Structural Information

Molecular Formula
C13H16FN3O6
SMILES
C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
InChI
InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
InChIKey
NWJBWNIUGNXJGO-RPULLILYSA-N
Compound name
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

91
Patents

329.10233 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10961 170.3
[M+Na]+ 352.09155 179.5
[M-H]- 328.09505 174.6
[M+NH4]+ 347.13615 182.0
[M+K]+ 368.06549 179.1
[M+H-H2O]+ 312.09959 161.7
[M+HCOO]- 374.10053 188.4
[M+CH3COO]- 388.11618 211.0
[M+Na-2H]- 350.07700 168.0
[M]+ 329.10178 173.4
[M]- 329.10288 173.4
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.