CID 451833

Chembl2414518

Structural Information

Molecular Formula
C12H16N2O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OCC(=O)O
InChI
InChI=1S/C12H16N2O7/c1-6-3-14(12(19)13-11(6)18)9-2-7(8(4-15)21-9)20-5-10(16)17/h3,7-9,15H,2,4-5H2,1H3,(H,16,17)(H,13,18,19)/t7-,8+,9+/m0/s1
InChIKey
UGGFAVYFKYAKJM-DJLDLDEBSA-N
Compound name
2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

300.09576 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10304 162.3
[M+Na]+ 323.08498 170.4
[M-H]- 299.08848 163.9
[M+NH4]+ 318.12958 173.2
[M+K]+ 339.05892 168.6
[M+H-H2O]+ 283.09302 155.1
[M+HCOO]- 345.09396 177.9
[M+CH3COO]- 359.10961 195.2
[M+Na-2H]- 321.07043 162.1
[M]+ 300.09521 164.0
[M]- 300.09631 164.0
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

No patent data available for this compound.