CID 446466

Aurothioglucose

Structural Information

Molecular Formula
C6H12O5S
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S)O)O)O)O
InChI
InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKey
JUSMHIGDXPKSID-VFUOTHLCSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

881
References

24414
Patents

196.04054 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04782 138.7
[M+Na]+ 219.02976 147.0
[M+NH4]+ 214.07436 145.0
[M+K]+ 235.00370 143.2
[M-H]- 195.03326 138.6
[M+Na-2H]- 217.01521 138.6
[M]+ 196.03999 139.9
[M]- 196.04109 139.9
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