Analyte Name

17beta-Estradiol 3-Sulfate 17-(2,3,4-Tri-O-acetyl-beta-D-glucuronide Methyl Ester) Ammonium Salt

Molecular Formula

C31H43NO14S

Molecular Weight

685.74

Accurate Mass

685.24

SMILES

[H][C@@]12CCC3=CC(OS([O-])(=O)=O)=CC=C3[C@@H]1([H])CC[C@]4(C)[C@@H](O[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C(OC)=O)O5)CC[C@@H]24[H].[NH4+]

InChI

InChI=1S/C31H40O14S.H3N/c1-15(32)40-25-26(41-16(2)33)28(42-17(3)34)30(44-27(25)29(35)39-5)43-24-11-10-23-22-8-6-18-14-19(45-46(36,37)38)7-9-20(18)21(22)12-13-31(23,24)4;/h7,9,14,21-28,30H,6,8,10-13H2,1-5H3,(H,36,37,38);1H3/t21-,22-,23+,24+,25+,26+,27+,28-,30-,31+;/m1./s1

IUPAC

(8R,9S,13S,14S,17S)-13-methyl-17-(((2R,3R,4S,5S,6S)-3,4,5-triacetoxy-6-(methoxycarbonyl)tetrahydro-2H-pyran-2-yl)oxy)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl sulfate ammonia salt

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Bioactive Small Molecule

Product Format

Neat