CID 6918059

[(2r,3s,4r,5r)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2s)-2-amino-3-methylbutanoate

Structural Information

Molecular Formula
C14H20FN3O7
SMILES
CC(C)[C@@H](C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O)N
InChI
InChI=1S/C14H20FN3O7/c1-5(2)8(16)13(22)24-4-7-9(19)10(20)12(25-7)18-3-6(15)11(21)17-14(18)23/h3,5,7-10,12,19-20H,4,16H2,1-2H3,(H,17,21,23)/t7-,8+,9-,10-,12-/m1/s1
InChIKey
CUDUXVBVSUAOTK-VEOFNUSFSA-N
Compound name
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

361.12854 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13582 178.9
[M+Na]+ 384.11776 185.5
[M-H]- 360.12126 179.0
[M+NH4]+ 379.16236 186.8
[M+K]+ 400.09170 184.0
[M+H-H2O]+ 344.12580 170.7
[M+HCOO]- 406.12674 191.2
[M+CH3COO]- 420.14239 212.0
[M+Na-2H]- 382.10321 173.8
[M]+ 361.12799 177.7
[M]- 361.12909 177.7
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

patents stripe