CID 444390

2-o-sulfo-alpha-l-idopyranuronic acid

Structural Information

Molecular Formula
C6H10O10S
SMILES
[C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O
InChI
InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1
InChIKey
COJBCAMFZDFGFK-VCSGLWQLSA-N
Compound name
(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

234
Patents

273.99948 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.00676 147.3
[M+Na]+ 296.98870 152.8
[M-H]- 272.99220 144.7
[M+NH4]+ 292.03330 158.5
[M+K]+ 312.96264 152.7
[M+H-H2O]+ 256.99674 142.6
[M+HCOO]- 318.99768 154.6
[M+CH3COO]- 333.01333 182.5
[M+Na-2H]- 294.97415 149.0
[M]+ 273.99893 148.2
[M]- 274.00003 148.2
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