CID 469096

5-((3ar,4r,6r,6ar)-6-hydroxymethyl-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl)-1-methyl-3,5-dihydro-1h-isoxazolo[3,4--d]pyrimidin-6-one

Structural Information

Molecular Formula
C14H19N3O6
SMILES
CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=C4CON(C4=NC3=O)C)CO)C
InChI
InChI=1S/C14H19N3O6/c1-14(2)22-9-8(5-18)21-12(10(9)23-14)17-4-7-6-20-16(3)11(7)15-13(17)19/h4,8-10,12,18H,5-6H2,1-3H3/t8-,9-,10-,12-/m1/s1
InChIKey
RFJHCCZIBPTXFI-DNRKLUKYSA-N
Compound name
5-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-methyl-3H-[1,2]oxazolo[3,4-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12738 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13466 170.7
[M+Na]+ 348.11660 181.2
[M-H]- 324.12010 177.7
[M+NH4]+ 343.16120 184.4
[M+K]+ 364.09054 182.6
[M+H-H2O]+ 308.12464 167.2
[M+HCOO]- 370.12558 182.8
[M+CH3COO]- 384.14123 182.5
[M+Na-2H]- 346.10205 170.4
[M]+ 325.12683 176.9
[M]- 325.12793 176.9
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.