Analyte Name

Pregnane-3,20-diol 3-Sulfate Sodium

CAS Number

65423-37-2

Molecular Formula

C21H35NaO5S

Molecular Weight

422.56

Accurate Mass

422.21

SMILES

C[C@@]12[C@]3([H])[C@](CC[C@@]1([H])C[C@H](CC2)OS(=O)(O[Na])=O)([H])[C@@]4([H])[C@](CC3)([C@@](CC4)([H])[C@@H](O)C)C

InChI

InChI=1S/C21H36O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h13-19,22H,4-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t13-,14-,15-,16-,17+,18-,19-,20-,21+;/m0./s1

IUPAC

Sodium (3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Hydroxyethyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl Sulfate

Country of Origin

CANADA

Product Format

Neat