PubChemLite - 4-(methylsulfinyl)but-3-enylglucosinolate (C12H21NO10S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+

InChIKey

ZFLXCZJBYSPSKU-WOXYBUCVSA-N

Compound name

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

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]+	436.04003	187.1
[M+Na]+	458.02197	186.8
[M-H]-	434.02547	181.8
[M+NH4]+	453.06657	191.2
[M+K]+	473.99591	181.3
[M+H-H2O]+	418.03001	180.5
[M+HCOO]-	480.03095	182.9
[M+CH3COO]-	494.04660	214.6
[M+Na-2H]-	456.00742	186.8
[M]+	435.03220	187.9
[M]-	435.03330	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.04003

187.1

[M+Na]+

458.02197

186.8

[M-H]-

434.02547

181.8

[M+NH4]+

453.06657

191.2

[M+K]+

473.99591

181.3

[M+H-H2O]+

418.03001

180.5

[M+HCOO]-

480.03095

182.9

[M+CH3COO]-

494.04660

214.6

[M+Na-2H]-

456.00742

186.8

[M]+

435.03220

187.9

[M]-

435.03330

187.9

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

4-(methylsulfinyl)but-3-enylglucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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