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]+ 283.12886 157.1
[M+Na]+ 305.11080 167.5
[M-H]- 281.11430 165.0
[M+NH4]+ 300.15540 173.7
[M+K]+ 321.08474 167.8
[M+H-H2O]+ 265.11884 152.2
[M+HCOO]- 327.11978 173.3
[M+CH3COO]- 341.13543 170.0
[M+Na-2H]- 303.09625 160.8
[M]+ 282.12103 159.3
[M]- 282.12213 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.