Analyte Name

(11b)-11,17a-Dihydroxy-17a-[(phosphonooxy)methyl]-D-homoandrosta-1,4-diene-3,17-dione Ammonium

Molecular Formula

C21H29O8P •xNH 3

Molecular Weight

440.42

Accurate Mass

440.16

SMILES

OC(C(CC1)=O)(COP(O)(O)=O)[C@@]2(C)C[C@H](O)[C@@]3([H])[C@@]([C@@]21[H])([H])CCC4=CC(C=C[C@@]43C)=O.[NH3]

InChI

InChI=1S/C21H29O8P.H3N/c1-19-8-7-13(22)9-12(19)3-4-14-15-5-6-17(24)21(25,11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;/h7-9,14-16,18,23,25H,3-6,10-11H2,1-2H3,(H2,26,27,28);1H3/t14-,15-,16-,18+,19-,20-,21?;/m0./s1

IUPAC

((4aS,4bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-10a,12a-dimethyl-2,8-dioxo-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydrochrysen-1-yl)methyl dihydrogen ammonia salt phosphate

Alternate CAS Number

Free Base: 95615-71-7; Disodium Salt: 96700-79-7

Country of Origin

CANADA

Product Format

Neat