CID 19958317

(4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl)methyl acetate

Structural Information

Molecular Formula
C12H18O9
SMILES
CC(=O)OCC1C(C(C(C(O1)O)OC(=O)C)OC(=O)C)O
InChI
InChI=1S/C12H18O9/c1-5(13)18-4-8-9(16)10(19-6(2)14)11(12(17)21-8)20-7(3)15/h8-12,16-17H,4H2,1-3H3
InChIKey
LFSNZQYOCQSGEL-UHFFFAOYSA-N
Compound name
(4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0951 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10238 161.4
[M+Na]+ 329.08432 166.7
[M-H]- 305.08782 162.7
[M+NH4]+ 324.12892 173.6
[M+K]+ 345.05826 169.1
[M+H-H2O]+ 289.09236 155.6
[M+HCOO]- 351.09330 176.1
[M+CH3COO]- 365.10895 199.7
[M+Na-2H]- 327.06977 160.0
[M]+ 306.09455 165.7
[M]- 306.09565 165.7
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.