CID 131751515

Chebi:184443

Structural Information

Molecular Formula
C12H23NO10S2
SMILES
CCC(C)(C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7+
InChIKey
JEOJIKMFKHSAJU-NTUHNPAUSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-methyl-N-sulfooxypentanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

405.07632 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08360 186.3
[M+Na]+ 428.06554 187.0
[M+NH4]+ 423.11014 186.4
[M+K]+ 444.03948 186.8
[M-H]- 404.06904 180.7
[M+Na-2H]- 426.05099 181.2
[M]+ 405.07577 184.8
[M]- 405.07687 184.8
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

No patent data available for this compound.