Analyte Name

Acedoben-d4 Acyl-beta-D-glucuronide

Molecular Formula

C15 D4 H13 N O9

Molecular Weight

359.321

Accurate Mass

359.115

SMILES

[2H]c1c([2H])c(C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)c([2H])c([2H])c1NC(=O)C

InChI

InChI=1S/C15H17NO9/c1-6(17)16-8-4-2-7(3-5-8)14(23)25-15-11(20)9(18)10(19)12(24-15)13(21)22/h2-5,9-12,15,18-20H,1H3,(H,16,17)(H,21,22)/t9-,10-,11+,12-,15-/m0/s1/i2D,3D,4D,5D

IUPAC

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

Unlabelled CAS Number

34220-56-9

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat