Analyte Name

Sodium (S,Z)-3-(2-((1R,3aS,7aR,E)-1-((2R,5S,E)-6-Hydroxy-5-methyl-6-(methyl-d3)hept-3-en-2-yl-7,7,7-d3)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexyl sulfate

Molecular Formula

C28 D6 H37 Na O5 S

Molecular Weight

520.73

Accurate Mass

520.311

SMILES

[2H]C([2H])([2H])C(O)([C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)OS(=O)(=O)O[Na])\CCC[C@]12C)C([2H])([2H])[2H]

InChI

InChI=1S/C28H44O5S.Na/c1-19-10-14-24(33-34(30,31)32)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)29;/h9,11-13,20-21,24-26,29H,1,7-8,10,14-18H2,2-6H3,(H,30,31,32);/q;+1/p-1/b11-9+,22-12+,23-13-;/t20-,21+,24+,25-,26+,28-;/m1./s1/i4D3,5D3;

IUPAC

[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R,5S)-7,7,7-trideuterio-6-hydroxy-5-methyl-6-(trideuteriomethyl)hept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxysulfonyloxysodium

SIL Type

Deuterium

Country of Origin

CANADA

Product Format

Neat