Analyte Name

n-Pentyl beta-Glucosinolate Potassium Salt

CAS Number

2177245-08-6

Molecular Formula

C12 H22 K N O9 S2

Molecular Weight

427.533

Accurate Mass

427.037

SMILES

CCCCC\C(=N\OS(=O)(=O)O[K])\S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI

InChI=1S/C12H23NO9S2.K/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);/q;+1/p-1/b13-8-;/t7-,9-,10+,11-,12+;/m1./s1

IUPAC

[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexylideneamino]oxysulfonyloxypotassium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat