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]+ 312.11900 167.1
[M+Na]+ 334.10094 174.2
[M-H]- 310.10444 171.1
[M+NH4]+ 329.14554 178.4
[M+K]+ 350.07488 173.1
[M+H-H2O]+ 294.10898 159.1
[M+HCOO]- 356.10992 185.6
[M+CH3COO]- 370.12557 203.2
[M+Na-2H]- 332.08639 167.2
[M]+ 311.11117 168.8
[M]- 311.11227 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.