Analyte Name

(2Z,4E)-5-[(1S)-3-(Hexylthio)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic Acid-d13

Molecular Formula

C21H19D13O4S

Molecular Weight

393.62

Accurate Mass

393.28

SMILES

O=C1CC(C)(C)[C@@](O)(/C=C/C(C)=C\C(O)=O)C(C)=C1SC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]

InChI

InChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24)/b11-10+,15-13-/t21-/m1/s1/i1D3,6D2,7D2,8D2,9D2,12D2

IUPAC

(2Z,4E)-5-((S)-3-((hexyl-d13)thio)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

Unlabelled CAS Number

1609660-14-1

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat