Analyte Name

Fludrocortisone Acetate-D5 major

Molecular Formula

C23 D6 H25 F O6

Molecular Weight

428.524

Accurate Mass

428.2481

SMILES

O=C1C([2H])([2H])C[C@@]2(C)C(C([2H])([2H])C[C@]3([H])[C@]2(F)[C@@H](O)C[C@@]4(C)[C@@]3([H])CC[C@]4(O)C(C([2H])([2H])OC(C)=O)=O)=C1

InChI

InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1/i4D2,6D2,12D2

IUPAC

[1,1-dideuterio-2-oxo-2-[(8S,9R,10S,11S,13S,14S,17R)-2,2,6,6-tetradeuterio-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate

Unlabelled CAS Number

514-36-3

SIL Type

Deuterium

Country of Origin

CANADA

Product Format

Neat