PubChemLite - (2s)-2-hydroxy-3-butenyl-glucosinolate (C11H19NO10S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+

InChIKey

MYHSVHWQEVDFQT-KPKJPENVSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-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]+	390.05232	177.0
[M+Na]+	412.03426	177.8
[M-H]-	388.03776	172.1
[M+NH4]+	407.07886	182.8
[M+K]+	428.00820	175.0
[M+H-H2O]+	372.04230	170.9
[M+HCOO]-	434.04324	177.3
[M+CH3COO]-	448.05889	206.5
[M+Na-2H]-	410.01971	176.0
[M]+	389.04449	177.7
[M]-	389.04559	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.05232

177.0

[M+Na]+

412.03426

177.8

[M-H]-

388.03776

172.1

[M+NH4]+

407.07886

182.8

[M+K]+

428.00820

175.0

[M+H-H2O]+

372.04230

170.9

[M+HCOO]-

434.04324

177.3

[M+CH3COO]-

448.05889

206.5

[M+Na-2H]-

410.01971

176.0

[M]+

389.04449

177.7

[M]-

389.04559

177.7

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

(2s)-2-hydroxy-3-butenyl-glucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe