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 181.9
[M+Na]+ 428.06554 182.4
[M-H]- 404.06904 176.9
[M+NH4]+ 423.11014 187.3
[M+K]+ 444.03948 180.2
[M+H-H2O]+ 388.07358 176.1
[M+HCOO]- 450.07452 181.4
[M+CH3COO]- 464.09017 209.6
[M+Na-2H]- 426.05099 183.2
[M]+ 405.07577 183.7
[M]- 405.07687 183.7
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

No patent data available for this compound.