Analyte Name

6-beta-Hydroxycortisol-d4 Sulfate

Molecular Formula

C21 D4 H26 O9 S

Molecular Weight

462.547

Accurate Mass

462.186

SMILES

[2H]C1([2H])[C@]([2H])(O)[C@@]2([2H])[C@@H](C[C@@H](O)C3=CC(=O)CC[C@]23C)[C@@H]4CC[C@](O)(C(=O)COS(=O)(=O)O)[C@@]14C

InChI

InChI=1S/C21H30O9S/c1-19-5-3-11(22)7-14(19)15(23)8-12-13-4-6-21(26,17(25)10-30-31(27,28)29)20(13,2)9-16(24)18(12)19/h7,12-13,15-16,18,23-24,26H,3-6,8-10H2,1-2H3,(H,27,28,29)/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1/i9D2,16D,18D

IUPAC

[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] hydrogen sulfate

Unlabelled CAS Number

53587-06-7

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat