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

literature stripe

Patent stripe

patents stripe