CID 131752361

2-hydroxypentyl glucosinolate

Structural Information

Molecular Formula

C₁₂H₂₃NO₁₀S₂

SMILES

CCCC(C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O)O

InChI

InChI=1S/C12H23NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h6-7,9-12,14-18H,2-5H2,1H3,(H,19,20,21)/b13-8+

InChIKey

XTEJYKQXWYEDHX-MDWZMJQESA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxyhexanimidothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 405.07632 Da
Monoisotopic Mass: -1.2
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	181.4
[M+Na]+	428.065538	181.5
[M-H]-	404.069044	176.3
[M+NH4]+	423.110143	186.6
[M+K]+	444.039478	179.1
[M+H-H2O]+	388.073580	175.1
[M+HCOO]-	450.074521	181.1
[M+CH3COO]-	464.090171	210.0
[M+Na-2H]-	426.050986	180.1
[M]+	405.07577142	183.1
[M]-	405.07686858	183.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe