CID 102891

Tri-o-acetylglucal

Structural Information

Molecular Formula
C12H16O7
SMILES
CC(=O)OCC1C(C(C=CO1)OC(=O)C)OC(=O)C
InChI
InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3
InChIKey
LLPWGHLVUPBSLP-UHFFFAOYSA-N
Compound name
(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

575
Patents

272.0896 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09688 156.1
[M+Na]+ 295.07882 161.9
[M-H]- 271.08232 160.1
[M+NH4]+ 290.12342 171.0
[M+K]+ 311.05276 164.3
[M+H-H2O]+ 255.08686 149.8
[M+HCOO]- 317.08780 175.1
[M+CH3COO]- 331.10345 196.4
[M+Na-2H]- 293.06427 157.4
[M]+ 272.08905 161.7
[M]- 272.09015 161.7
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

patents stripe