CID 44438818

Chembl241680

Structural Information

Molecular Formula
C10H14N2O7
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](C(O2)(CO)CO)O)O
InChI
InChI=1S/C10H14N2O7/c13-3-10(4-14)7(17)6(16)8(19-10)12-2-1-5(15)11-9(12)18/h1-2,6-8,13-14,16-17H,3-4H2,(H,11,15,18)/t6-,7+,8-/m1/s1
InChIKey
NJCVJDCNGVIQOP-GJMOJQLCSA-N
Compound name
1-[(2R,3R,4S)-3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

274.0801 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08738 155.1
[M+Na]+ 297.06932 164.1
[M-H]- 273.07282 154.5
[M+NH4]+ 292.11392 167.8
[M+K]+ 313.04326 161.5
[M+H-H2O]+ 257.07736 149.4
[M+HCOO]- 319.07830 169.1
[M+CH3COO]- 333.09395 184.4
[M+Na-2H]- 295.05477 157.5
[M]+ 274.07955 154.3
[M]- 274.08065 154.3
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