CID 15956672

[(2r,3s,5r)-2-(acetamidomethyl)-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-3-yl] acetate

Structural Information

Molecular Formula
C13H17N3O6
SMILES
CC(=O)NC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C
InChI
InChI=1S/C13H17N3O6/c1-7(17)14-6-10-9(21-8(2)18)5-12(22-10)16-4-3-11(19)15-13(16)20/h3-4,9-10,12H,5-6H2,1-2H3,(H,14,17)(H,15,19,20)/t9-,10+,12+/m0/s1
InChIKey
SMIWCHZXPYLVEB-HOSYDEDBSA-N
Compound name
[(2R,3S,5R)-2-(acetamidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.11172 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.118996 167.1
[M+Na]+ 334.100938 174.2
[M-H]- 310.104444 171.1
[M+NH4]+ 329.145543 178.4
[M+K]+ 350.074878 173.1
[M+H-H2O]+ 294.108980 159.1
[M+HCOO]- 356.109921 185.6
[M+CH3COO]- 370.125571 203.2
[M+Na-2H]- 332.086386 167.2
[M]+ 311.11117142 168.8
[M]- 311.11226858 168.8
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

No patent data available for this compound.