Analyte Name

6-beta-Hydroxycortisol Sulfate

CAS Number

53587-06-7

Molecular Formula

C21 H30 O9 S

Molecular Weight

458.522

Accurate Mass

458.161

SMILES

C[C@]12CCC(=O)C=C1[C@H](O)C[C@H]3[C@@H]4CC[C@](O)(C(=O)COS(=O)(=O)O)[C@@]4(C)C[C@H](O)[C@H]23

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

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat