CID 90658987

Chebi:183090

Structural Information

Molecular Formula
C10H19NO10S2
SMILES
C(C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO
InChI
InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/b11-6+/t5-,7-,8+,9-,10+/m1/s1
InChIKey
WIGYSAIZPJAWDF-PTGZALFTSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-hydroxy-N-sulfooxybutanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

377.04504 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05232 178.3
[M+Na]+ 400.03426 179.7
[M+NH4]+ 395.07886 178.9
[M+K]+ 416.00820 178.7
[M-H]- 376.03776 173.3
[M+Na-2H]- 398.01971 173.4
[M]+ 377.04449 177.0
[M]- 377.04559 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe