Analyte Name

Monobutyl Phthalate-d4 Acyl-beta-D-glucuronide

Molecular Formula

C18 D4 H18 O10

Molecular Weight

402.386

Accurate Mass

402.146

SMILES

[2H]c1c([2H])c([2H])c(C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)c(C(=O)OCCCC)c1[2H]

InChI

InChI=1S/C18H22O10/c1-2-3-8-26-16(24)9-6-4-5-7-10(9)17(25)28-18-13(21)11(19)12(20)14(27-18)15(22)23/h4-7,11-14,18-21H,2-3,8H2,1H3,(H,22,23)/t11-,12-,13+,14-,18-/m0/s1/i4D,5D,6D,7D

IUPAC

(2S,3S,4S,5R,6S)-6-(2-butoxycarbonyl-3,4,5,6-tetradeuteriobenzoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Unlabelled CAS Number

85209-81-0

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat