CID 5271820

(2r,3r,4r,5r)-2-(acetoxymethyl)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1(2h)-yl)tetrahydrofuran-3,4-diyl diacetate

Structural Information

Molecular Formula
C16H18FN3O9
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(N=C(C2=O)C(=O)N)F)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H18FN3O9/c1-6(21)26-5-9-12(27-7(2)22)13(28-8(3)23)16(29-9)20-4-10(17)19-11(14(18)24)15(20)25/h4,9,12-13,16H,5H2,1-3H3,(H2,18,24)/t9-,12-,13-,16-/m1/s1
InChIKey
IVDSFFUXGZDUGN-RVXWVPLUSA-N
Compound name
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.10272 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11000 185.7
[M+Na]+ 438.09194 192.7
[M-H]- 414.09544 189.8
[M+NH4]+ 433.13654 193.2
[M+K]+ 454.06588 194.0
[M+H-H2O]+ 398.09998 176.9
[M+HCOO]- 460.10092 201.8
[M+CH3COO]- 474.11657 227.0
[M+Na-2H]- 436.07739 181.0
[M]+ 415.10217 191.5
[M]- 415.10327 191.5
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.