PubChemLite - 4-methylthiobutyl glucosinolate (C12H23NO9S3)

Structural Information

Molecular Formula

SMILES

CSCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1

InChIKey

GKUMMDFLKGFCKH-AHMUMSBHSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methylsulfanyl-N-sulfooxypentanimidothioate

Related CIDs

2D Structure

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]+	422.06078	184.8
[M+Na]+	444.04272	184.8
[M-H]-	420.04622	179.7
[M+NH4]+	439.08732	189.8
[M+K]+	460.01666	179.3
[M+H-H2O]+	404.05076	178.2
[M+HCOO]-	466.05170	181.2
[M+CH3COO]-	480.06735	213.1
[M+Na-2H]-	442.02817	184.8
[M]+	421.05295	186.3
[M]-	421.05405	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.06078

184.8

[M+Na]+

444.04272

184.8

[M-H]-

420.04622

179.7

[M+NH4]+

439.08732

189.8

[M+K]+

460.01666

179.3

[M+H-H2O]+

404.05076

178.2

[M+HCOO]-

466.05170

181.2

[M+CH3COO]-

480.06735

213.1

[M+Na-2H]-

442.02817

184.8

[M]+

421.05295

186.3

[M]-

421.05405

186.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-methylthiobutyl glucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe