Analyte Name

Pregnenediol Disulfate Disodium

Molecular Formula

C21H32O8S2.2Na

Molecular Weight

522.58

Accurate Mass

522.13

SMILES

[H][C@]([C@@H](OS(=O)(O[Na])=O)C)(CC1)[C@](CC2)(C)[C@]1([H])[C@@](CC=C3C[C@H](CC4)OS(=O)(O[Na])=O)([H])[C@@]2([H])[C@]34C

InChI

InChI=1S/C21H34O8S2.2Na/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3;;/h4,13,15-19H,5-12H2,1-3H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/t13-,15-,16-,17+,18-,19-,20-,21+;;/m0../s1

IUPAC

Sodium (S)-1-((3S,8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-(sulfonatooxy)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl sulfate

Country of Origin

CANADA

Product Format

Neat