CID 481516

Schembl7457600

Structural Information

Molecular Formula
C13H16N2O5
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](O2)(CO)C#C)O
InChI
InChI=1S/C13H16N2O5/c1-3-8-6-15(12(19)14-11(8)18)10-5-9(17)13(4-2,7-16)20-10/h2,6,9-10,16-17H,3,5,7H2,1H3,(H,14,18,19)/t9-,10+,13+/m0/s1
InChIKey
SUWJEPAQXSCUHY-OPQQBVKSSA-N
Compound name
5-ethyl-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

280.10593 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11321 158.3
[M+Na]+ 303.09515 169.8
[M-H]- 279.09865 157.9
[M+NH4]+ 298.13975 170.5
[M+K]+ 319.06909 164.7
[M+H-H2O]+ 263.10319 145.7
[M+HCOO]- 325.10413 168.9
[M+CH3COO]- 339.11978 198.1
[M+Na-2H]- 301.08060 159.0
[M]+ 280.10538 152.9
[M]- 280.10648 152.9
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

patents stripe