CID 95629

Levoglucosan, triacetate

Structural Information

Molecular Formula
C12H16O8
SMILES
CC(=O)OC1C2COC(O2)C(C1OC(=O)C)OC(=O)C
InChI
InChI=1S/C12H16O8/c1-5(13)17-9-8-4-16-12(20-8)11(19-7(3)15)10(9)18-6(2)14/h8-12H,4H2,1-3H3
InChIKey
BAKQMOSGYGQJOJ-UHFFFAOYSA-N
Compound name
(3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

101
Patents

288.0845 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.09178 159.6
[M+Na]+ 311.07372 166.1
[M+NH4]+ 306.11832 164.1
[M+K]+ 327.04766 167.7
[M-H]- 287.07722 158.7
[M+Na-2H]- 309.05917 156.1
[M]+ 288.08395 159.7
[M]- 288.08505 159.7
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

patents stripe