CID 17844179

3-pentanone, 1-hydroxy-4,4-dimethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-, (r*,s*)-

Structural Information

Molecular Formula
C13H24O6
SMILES
CC1(OCC(O1)(C)C(CC(=O)C(C)(OC)OC)O)C
InChI
InChI=1S/C13H24O6/c1-11(2)18-8-12(3,19-11)9(14)7-10(15)13(4,16-5)17-6/h9,14H,7-8H2,1-6H3
InChIKey
LTFVCFUDXMOAPI-UHFFFAOYSA-N
Compound name
1-hydroxy-4,4-dimethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.1573 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16458 158.8
[M+Na]+ 299.14652 164.6
[M-H]- 275.15002 162.0
[M+NH4]+ 294.19112 177.3
[M+K]+ 315.12046 167.8
[M+H-H2O]+ 259.15456 156.7
[M+HCOO]- 321.15550 174.4
[M+CH3COO]- 335.17115 195.9
[M+Na-2H]- 297.13197 164.2
[M]+ 276.15675 165.0
[M]- 276.15785 165.0
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

patents stripe