CID 5276953

1-[(1s,3r,4r,5s)-5-ethynyl-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H12N2O6
SMILES
C#C[C@]12[C@H]([C@@H](O[C@]1(CO2)CO)N3C=CC(=O)NC3=O)O
InChI
InChI=1S/C12H12N2O6/c1-2-12-8(17)9(20-11(12,5-15)6-19-12)14-4-3-7(16)13-10(14)18/h1,3-4,8-9,15,17H,5-6H2,(H,13,16,18)/t8-,9+,11-,12-/m0/s1
InChIKey
FRCKIIHOLBHGRU-QCMRWSPLSA-N
Compound name
1-[(1S,3R,4R,5S)-5-ethynyl-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.06955 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07683 149.5
[M+Na]+ 303.05877 160.1
[M-H]- 279.06227 150.5
[M+NH4]+ 298.10337 157.3
[M+K]+ 319.03271 159.8
[M+H-H2O]+ 263.06681 134.1
[M+HCOO]- 325.06775 158.2
[M+CH3COO]- 339.08340 199.2
[M+Na-2H]- 301.04422 154.4
[M]+ 280.06900 153.6
[M]- 280.07010 153.6
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.