CID 447561

2,3-di-o-sulfo-alpha-d-glucopyranose

Structural Information

Molecular Formula
C6H12O12S2
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)O)O
InChI
InChI=1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4+,5-,6+/m1/s1
InChIKey
ORUZACWROKWTRH-DVKNGEFBSA-N
Compound name
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

339.97702 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.98430 159.2
[M+Na]+ 362.96624 162.9
[M-H]- 338.96974 155.2
[M+NH4]+ 358.01084 167.1
[M+K]+ 378.94018 161.7
[M+H-H2O]+ 322.97428 154.1
[M+HCOO]- 384.97522 161.2
[M+CH3COO]- 398.99087 191.5
[M+Na-2H]- 360.95169 163.7
[M]+ 339.97647 162.6
[M]- 339.97757 162.6
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