Analyte Name

(3beta,20S)-Pregn-5-ene-3,17,20-triol-d4 Sulfate

Molecular Formula

C21H30D4O6S

Molecular Weight

418.58

Accurate Mass

418.23

SMILES

O[C@@]([2H])(C([2H])([2H])[2H])[C@](CC1)(O)[C@]2(C)[C@]1([H])[C@]3([H])CC=C4C[C@@H](OS(=O)(O)=O)CC[C@]4(C)[C@@]3([H])CC2

InChI

InChI=1S/C21H34O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,13,15-18,22-23H,5-12H2,1-3H3,(H,24,25,26)/t13-,15-,16+,17-,18-,19-,20-,21-/m0/s1/i1D3,13D

IUPAC

(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-((S)-1-hydroxyethyl-1,2,2,2-d4)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl hydrogen sulfate

Unlabelled CAS Number

903-67-3

SIL Type

Deuterium

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat