Analyte Name

1,4-Anhydro-1,5-dihydroxy-empagliflozin-d4

Molecular Formula

C23H23D4ClO7

Molecular Weight

454.93

Accurate Mass

454.17

SMILES

O[C@@H]1[C@@H](O)C(C2=CC(CC3=CC=C(O[C@H]4CC([2H])([2H])OC4([2H])[2H])C=C3)=C(Cl)C=C2)O[C@@H]1[C@H](O)CO

InChI

InChI=1S/C23H27ClO7/c24-18-6-3-14(22-20(27)21(28)23(31-22)19(26)11-25)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21+,22?,23+/m0/s1/i8D2,12D2

IUPAC

(3R,4R,5R)-2-(4-chloro-3-(4-(((S)-tetrahydrofuran-3-yl-2,2,5,5-d4)oxy)benzyl)phenyl)-5-((R)-1,2-dihydroxyethyl)tetrahydrofuran-3,4-diol

Unlabelled CAS Number

1620758-31-7: 1α isomer; 1620758-32-8: 1β isomer

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat