Analyte Name

beta-Estradiol 3-(beta-D-Glucuronide) 17-Sulfate Dipotassium Salt

CAS Number

99156-45-3

Molecular Formula

C24 H30 O11 S . 2 K

Molecular Weight

604.75

Accurate Mass

604.078

SMILES

[K+].[K+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])ccc34)[C@@H]1CC[C@@H]2OS(=O)(=O)[O-]

InChI

InChI=1S/C24H32O11S.2K/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32;;/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23?,24+;;

IUPAC

dipotassium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-17-sulfonatooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat