Analyte Name

Prednisolone-d4-21-carboxylic Acid Sodium Salt

Molecular Formula

C21H21D4NaO6

Molecular Weight

400.43

Accurate Mass

400.18

SMILES

O=C(C([C@@]1([C@]2(C([2H])([C@@]([2H])([C@]3(C(CCC4=CC(C=C[C@@]43C)=O)[C@@]2(CC1)[H])[2H])O)[2H])C)O)=O)O[Na]

InChI

InChI=1S/C21H26O6.Na/c1-19-7-5-12(22)9-11(19)3-4-13-14-6-8-21(27,17(24)18(25)26)20(14,2)10-15(23)16(13)19;/h5,7,9,13-16,23,27H,3-4,6,8,10H2,1-2H3,(H,25,26);/q;+1/p-1/t13?,14-,15-,16+,19-,20-,21-;/m0./s1/i10D2,15D,16D;

IUPAC

sodium 2-((9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl-9,11,12,12-d4)-2-oxoacetate

Unlabelled CAS Number

61549-71-1

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat