4-Hydroxy-Alpha-(1-hydroxycyclohexyl)benzeneacetonitrile 2,3,4-Tri-O-acetyl-Beta-D-glucuronide Methyl Ester

Analyte Name

4-Hydroxy-alpha-(1-hydroxycyclohexyl)benzeneacetonitrile 2,3,4-Tri-O-acetyl-beta-D-glucuronide Methyl Ester

Molecular Formula

C27H33NO11

Molecular Weight

547.55

Accurate Mass

547.21

SMILES

OC1(CCCCC1)C(C#N)C2=CC=C(O[C@@H]([C@@H]3OC(C)=O)O[C@H](C(OC)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)C=C2

InChI

InChI=1S/C27H33NO11/c1-15(29)35-21-22(36-16(2)30)24(37-17(3)31)26(39-23(21)25(32)34-4)38-19-10-8-18(9-11-19)20(14-28)27(33)12-6-5-7-13-27/h8-11,20-24,26,33H,5-7,12-13H2,1-4H3/t20?,21-,22-,23-,24+,26+/m0/s1

IUPAC

(2S,3R,4S,5S,6S)-2-(4-(cyano(1-hydroxycyclohexyl)methyl)phenoxy)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat