Analyte Name

Vitamin D3 Sulfate-D7 Sodium Salt

Molecular Formula

C27 D7 H36 Na O4 S

Molecular Weight

493.726

Accurate Mass

493.322

SMILES

[2H]C([2H])([2H])C([2H])(CCC[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/C27H44O4S.Na/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(14-11-20(23)3)31-32(28,29)30;/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3,(H,28,29,30);/q;+1/p-1/b22-12+,23-13-;/t21-,24+,25-,26+,27-;/m1./s1/i1D3,2D3,19D;

IUPAC

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

Unlabelled CAS Number

78392-27-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat