CID 504293

1-[(2s)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C13H18N2O5
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2CC3(CO2)COC(O3)(C)C
InChI
InChI=1S/C13H18N2O5/c1-8-5-15(11(17)14-10(8)16)9-4-13(6-18-9)7-19-12(2,3)20-13/h5,9H,4,6-7H2,1-3H3,(H,14,16,17)/t9-,13?/m0/s1
InChIKey
PBPNSKIZVJFGLU-LLTODGECSA-N
Compound name
1-[(8S)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.12158 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.128856 157.1
[M+Na]+ 305.110798 167.5
[M-H]- 281.114304 165.0
[M+NH4]+ 300.155403 173.7
[M+K]+ 321.084738 167.8
[M+H-H2O]+ 265.118840 152.2
[M+HCOO]- 327.119781 173.3
[M+CH3COO]- 341.135431 170.0
[M+Na-2H]- 303.096246 160.8
[M]+ 282.12103142 159.3
[M]- 282.12212858 159.3
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

No patent data available for this compound.