Mono(2-ethyl-5-oxo-hexyl) Phthalate (phenyl-d4) Glucuronide

Analyte Name

Mono(2-ethyl-5-oxo-hexyl) Phthalate (phenyl-d4) Glucuronide

Molecular Formula

C22 D4 H24 O11

Molecular Weight

472.476

Accurate Mass

472.188

SMILES

[2H]c1c([2H])c([2H])c(C(=O)O[C@@H]2O[C@@H]([C@@H](O)C(O)[C@H]2O)C(=O)O)c(C(=O)OCC(CC)CCC(=O)C)c1[2H]

InChI

InChI=1S/C22H28O11/c1-3-12(9-8-11(2)23)10-31-20(29)13-6-4-5-7-14(13)21(30)33-22-17(26)15(24)16(25)18(32-22)19(27)28/h4-7,12,15-18,22,24-26H,3,8-10H2,1-2H3,(H,27,28)/t12?,15?,16-,17+,18-,22-/m0/s1/i4D,5D,6D,7D

IUPAC

(2S,3S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethyl-5-oxohexoxy)carbonylbenzoyl]oxyoxane-2-carboxylic acid

Unlabelled CAS Number

118517-72-9

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat