Analyte Name

[2-(5-Carboxy-2-ethylpentylcarboxy)]benzoyl Glucuronide

CAS Number

1217463-87-0

Molecular Formula

C22 H28 O12

Molecular Weight

484.45

Accurate Mass

484.158

SMILES

CCC(CCCC(=O)O)COC(=O)c1ccccc1C(=O)O[C@@H]2O[C@@H]([C@@H](O)C(O)[C@H]2O)C(=O)O

InChI

InChI=1S/C22H28O12/c1-2-11(6-5-9-14(23)24)10-32-20(30)12-7-3-4-8-13(12)21(31)34-22-17(27)15(25)16(26)18(33-22)19(28)29/h3-4,7-8,11,15-18,22,25-27H,2,5-6,9-10H2,1H3,(H,23,24)(H,28,29)/t11?,15?,16-,17+,18-,22-/m0/s1

IUPAC

(2S,3S,5R,6S)-6-[2-(5-carboxy-2-ethylpentoxy)carbonylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat