Analyte Name

4’-O-Benzyl Bisphenol A Tri-O-acetyl-beta-D-glucuronic Acid Methyl Ester-13C12

Molecular Formula

C23¹³C12H38O11

Molecular Weight

646.58

Accurate Mass

646.28

SMILES

O=C(C)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[13C]2=[13CH][13CH]=[13C](C(C)(C)[13C]3=[13CH][13CH]=[13C](OCC4=CC=CC=C4)[13CH]=[13CH]3)[13CH]=[13CH]2)O[C@@H]1C(OC)=O

InChI

InChI=1S/C35H38O11/c1-21(36)42-29-30(43-22(2)37)32(44-23(3)38)34(46-31(29)33(39)40-6)45-28-18-14-26(15-19-28)35(4,5)25-12-16-27(17-13-25)41-20-24-10-8-7-9-11-24/h7-19,29-32,34H,20H2,1-6H3/t29?,30?,31?,32?,34-/m1/s1/i12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1,25+1,26+1,27+1,28+1

IUPAC

(2S,3R,4S,5S,6S)-2-(4-(2-(4-(benzyloxy)phenyl-1,2,3,4,5,6-13C6)propan-2-yl)phenoxy-1,2,3,4,5,6-13C6)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat