CID 482495

Chembl67575

Structural Information

Molecular Formula
C11H16N2O5S
SMILES
CCC1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@@H]([C@H](S2)CO)O)O
InChI
InChI=1S/C11H16N2O5S/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8+,10+/m1/s1
InChIKey
GLNMEPIIMNFBGH-ODXREFDESA-N
Compound name
1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

288.078 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08528 162.0
[M+Na]+ 311.06722 171.2
[M-H]- 287.07072 161.9
[M+NH4]+ 306.11182 175.3
[M+K]+ 327.04116 165.7
[M+H-H2O]+ 271.07526 156.2
[M+HCOO]- 333.07620 172.7
[M+CH3COO]- 347.09185 189.9
[M+Na-2H]- 309.05267 158.7
[M]+ 288.07745 162.2
[M]- 288.07855 162.2
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