CID 439780

6-o-acetyl-beta-d-glucose

Structural Information

Molecular Formula
C8H14O7
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
InChI
InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
InChIKey
ILLOJQCWUBEHBA-JAJWTYFOSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

222.07396 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08124 144.5
[M+Na]+ 245.06318 150.8
[M-H]- 221.06668 143.6
[M+NH4]+ 240.10778 159.1
[M+K]+ 261.03712 151.0
[M+H-H2O]+ 205.07122 139.6
[M+HCOO]- 267.07216 158.6
[M+CH3COO]- 281.08781 179.3
[M+Na-2H]- 243.04863 145.7
[M]+ 222.07341 143.4
[M]- 222.07451 143.4
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