Analyte Name

5a-Pregnan-3a,20a-diol 3-sulfate sodium salt-d5

Molecular Formula

C21H30D5O5S . Na

Molecular Weight

427.6

SMILES

C[C@@]12[C@](CC[C@@]2([C@](O)([2H])C([2H])([2H])[2H])[2H])([H])[C@]3([H])CC[C@@]4([H])C[C@H](OS([O-])(=O)=O)CC[C@]4(C)[C@@]3([H])CC1.[Na+]

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/i1D3,13D,17D;

SIL Type

Deuterium

Country of Origin

CANADA

Product Format

Neat