CID 444552

Refchem:416744

Structural Information

Molecular Formula
C6H8O9S
SMILES
C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)C(=O)O
InChI
InChI=1S/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/t2-,4+,6+/m0/s1
InChIKey
VJIMUKBSNUBECH-YKKSOZKNSA-N
Compound name
(2R,3R,4S)-2,4-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

255.9889 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.99618 144.1
[M+Na]+ 278.97812 150.6
[M-H]- 254.98162 143.2
[M+NH4]+ 274.02272 156.8
[M+K]+ 294.95206 150.4
[M+H-H2O]+ 238.98616 139.2
[M+HCOO]- 300.98710 154.3
[M+CH3COO]- 315.00275 180.0
[M+Na-2H]- 276.96357 147.2
[M]+ 255.98835 146.3
[M]- 255.98945 146.3
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