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: 3
Patents: 405.07632 Da
Monoisotopic Mass: -1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	406.083596	181.9
[M+Na]+	428.065538	182.4
[M-H]-	404.069044	176.9
[M+NH4]+	423.110143	187.3
[M+K]+	444.039478	180.2
[M+H-H2O]+	388.073580	176.1
[M+HCOO]-	450.074521	181.4
[M+CH3COO]-	464.090171	209.6
[M+Na-2H]-	426.050986	183.2
[M]+	405.07577142	183.7
[M]-	405.07686858	183.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.