Analyte Name

n-Heptyl beta-Glucosinolate Potassium Salt

CAS Number

2177245-10-0

Molecular Formula

C14 H26 K N O9 S2

Molecular Weight

455.586

Accurate Mass

455.069

SMILES

CCCCCCC\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/C14H27NO9S2.K/c1-2-3-4-5-6-7-10(15-24-26(20,21)22)25-14-13(19)12(18)11(17)9(8-16)23-14;/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22);/q;+1/p-1/b15-10-;/t9-,11-,12+,13-,14+;/m1./s1

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat