Analyte Name

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

Molecular Formula

C22 D4 H24 O11 . Na

Molecular Weight

494.46

Accurate Mass

494.1702

SMILES

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

InChI

InChI=1S/C22H28O11.Na/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);/q;+1/p-1/t12?,15?,16-,17-,18?,22-;/m0./s1/i4D,5D,6D,7D;

IUPAC

[(3S,5S,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethyl-5-oxo-hexoxy)carbonyl-benzoyl]oxy-tetrahydropyran-2-carbonyl]oxysodium

Unlabelled CAS Number

Free acid: 118517-72-9

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat