CID 131752372

2-hydroxypropyl glucosinolate

Structural Information

Molecular Formula

C₁₀H₁₉NO₁₀S₂

SMILES

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

InChI

InChI=1S/C10H19NO10S2/c1-4(13)2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(3-12)20-10/h4-5,7-10,12-16H,2-3H2,1H3,(H,17,18,19)/b11-6+

InChIKey

GUFJTWBPQBCRFN-IZZDOVSWSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 377.04504 Da
Monoisotopic Mass: -2.1
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]+	378.052316	173.5
[M+Na]+	400.034258	174.5
[M-H]-	376.037764	168.8
[M+NH4]+	395.078863	179.9
[M+K]+	416.008198	172.5
[M+H-H2O]+	360.042300	167.5
[M+HCOO]-	422.043241	173.9
[M+CH3COO]-	436.058891	204.3
[M+Na-2H]-	398.019706	172.9
[M]+	377.04449142	174.6
[M]-	377.04558858	174.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe