Analyte Name

Atenolol-d7 beta-D-Glucuronide

Molecular Formula

C20H23D7N2O9

Molecular Weight

449.51

Accurate Mass

449.24

SMILES

O[C@H]1[C@H](O)[C@@H](C(O)=O)O[C@@H](OC(CNC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])COC2=CC=C(CC(N)=O)C=C2)[C@@H]1O

InChI

InChI=1S/C20H30N2O9/c1-10(2)22-8-13(9-29-12-5-3-11(4-6-12)7-14(21)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h3-6,10,13,15-18,20,22,24-26H,7-9H2,1-2H3,(H2,21,23)(H,27,28)/t13?,15-,16-,17+,18?,20+/m0/s1/i1D3,2D3,10D

IUPAC

(2S,3S,4S,5R,6R)-6-((1-(4-(2-amino-2-oxoethyl)phenoxy)-3-((propan-2-yl-d7)amino)propan-2-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Unlabelled CAS Number

889359-84-6

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat