CID 73555779

1,4-di-o-acetylhexitol

Structural Information

Molecular Formula
C10H18O8
SMILES
CC(=O)OCC(C(C(C(CO)O)OC(=O)C)O)O
InChI
InChI=1S/C10H18O8/c1-5(12)17-4-8(15)9(16)10(7(14)3-11)18-6(2)13/h7-11,14-16H,3-4H2,1-2H3
InChIKey
NJGBXNOQNDTUEK-UHFFFAOYSA-N
Compound name
(4-acetyloxy-2,3,5,6-tetrahydroxyhexyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.10016 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10744 158.1
[M+Na]+ 289.08938 160.7
[M-H]- 265.09288 152.2
[M+NH4]+ 284.13398 171.0
[M+K]+ 305.06332 162.2
[M+H-H2O]+ 249.09742 152.7
[M+HCOO]- 311.09836 170.8
[M+CH3COO]- 325.11401 188.6
[M+Na-2H]- 287.07483 153.9
[M]+ 266.09961 159.4
[M]- 266.10071 159.4
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.