CID 449225

(3s,4r,5r)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one

Structural Information

Molecular Formula
C7H14O6
SMILES
CO[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO
InChI
InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3/t4-,6-,7-/m1/s1
InChIKey
OFSVCCCZZQKHKQ-QPPQHZFASA-N
Compound name
(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

316
References

477
Patents

194.07904 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.086316 142.0
[M+Na]+ 217.068258 146.1
[M-H]- 193.071764 136.4
[M+NH4]+ 212.112863 158.1
[M+K]+ 233.042198 146.4
[M+H-H2O]+ 177.076300 137.3
[M+HCOO]- 239.077241 157.0
[M+CH3COO]- 253.092891 175.2
[M+Na-2H]- 215.053706 141.4
[M]+ 194.07849142 141.4
[M]- 194.07958858 141.4
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