Analyte Name

Secalciferol 3-Sulfate-d6 Sodium Salt

Molecular Formula

C27 D6 H37 Na O6 S

Molecular Weight

524.718

Accurate Mass

524.305

SMILES

[2H]C([2H])([2H])C(O)([C@H](O)CC[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/C27H44O6S.Na/c1-18-8-12-22(33-34(30,31)32)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(28)26(3,4)29;/h10-11,19,22-25,28-29H,1,6-9,12-17H2,2-5H3,(H,30,31,32);/q;+1/p-1/b20-10+,21-11-;/t19-,22+,23-,24+,25-,27-;/m1./s1/i3D3,4D3;

IUPAC

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

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat