CID 444389

N,o6-disulfo-glucosamine

Structural Information

Molecular Formula
C6H13NO11S2
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1
InChIKey
DQTRACMFIGDHSN-UKFBFLRUSA-N
Compound name
[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

186
Patents

338.993 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.00028 160.4
[M+Na]+ 361.98222 163.4
[M-H]- 337.98572 156.2
[M+NH4]+ 357.02682 167.9
[M+K]+ 377.95616 161.4
[M+H-H2O]+ 321.99026 154.9
[M+HCOO]- 383.99120 162.9
[M+CH3COO]- 398.00685 194.6
[M+Na-2H]- 359.96767 165.0
[M]+ 338.99245 161.4
[M]- 338.99355 161.4
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