Analyte Name

Cortisol 21-beta-D-Glucuronide sodium salt

CAS Number

213456-71-4

Molecular Formula

C27 H37 O11 . Na

Molecular Weight

560.57

Accurate Mass

560.2234

SMILES

[Na+].C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])[C@@]4(C)C[C@H](O)[C@H]23

InChI

InChI=1S/C27H38O11.Na/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35;/h9,14-16,18-22,24,29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35);/q;+1/p-1/t14-,15-,16-,18+,19-,20-,21+,22-,24+,25-,26-,27-;/m0./s1

IUPAC

sodium;(2S,3S,4S,5R,6R)-6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate

Alternate CAS Number

Free acid: 7301-54-4

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

API Family

Hydrocortisone