CID 5276955

(1s,3r,4r,7s)-7-ethynyl-7-hydroxy-1-(hydroxymethyl)-3-(uracil-1-yl)-2,5-dioxa-bicyclo[2.2.1]heptane

Structural Information

Molecular Formula
C12H12N2O6
SMILES
C#C[C@@]1([C@@H]2[C@@H](O[C@]1(CO2)CO)N3C=CC(=O)NC3=O)O
InChI
InChI=1S/C12H12N2O6/c1-2-12(18)8-9(20-11(12,5-15)6-19-8)14-4-3-7(16)13-10(14)17/h1,3-4,8-9,15,18H,5-6H2,(H,13,16,17)/t8-,9+,11-,12-/m0/s1
InChIKey
FBKKWBGDUBNAQH-QCMRWSPLSA-N
Compound name
1-[(1S,3R,4R,7S)-7-ethynyl-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]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

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07683 154.4
[M+Na]+ 303.05877 167.8
[M-H]- 279.06227 154.3
[M+NH4]+ 298.10337 170.1
[M+K]+ 319.03271 161.9
[M+H-H2O]+ 263.06681 143.6
[M+HCOO]- 325.06775 163.8
[M+CH3COO]- 339.08340 164.6
[M+Na-2H]- 301.04422 158.6
[M]+ 280.06900 151.3
[M]- 280.07010 151.3
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.