CID 131752362

Pentyl glucosinolate

Structural Information

Molecular Formula

C₁₂H₂₃NO₉S₂

SMILES

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

InChI

InChI=1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+

InChIKey

HWFSIYKVSPYQJX-MDWZMJQESA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 389.08142 Da
Monoisotopic Mass: 0.1
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]+	390.088696	180.0
[M+Na]+	412.070638	181.4
[M-H]-	388.074144	176.5
[M+NH4]+	407.115243	186.9
[M+K]+	428.044578	178.4
[M+H-H2O]+	372.078680	173.6
[M+HCOO]-	434.079621	182.1
[M+CH3COO]-	448.095271	208.3
[M+Na-2H]-	410.056086	179.3
[M]+	389.08087142	182.7
[M]-	389.08196858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe