Analyte Name

Methyl 1-(2-Carboxyphenyl)-2,3,4-tri-O-acetyl-beta-D-glucopyranuronate-d4

Molecular Formula

C20H18D4O12

Molecular Weight

458.41

Accurate Mass

458.14

SMILES

[2H]C1=C(C(O)=O)C(O[C@H]2O[C@@H](C(OC)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)=C([2H])C([2H])=C1[2H]

InChI

InChI=1S/C20H22O12/c1-9(21)28-14-15(29-10(2)22)17(30-11(3)23)20(32-16(14)19(26)27-4)31-13-8-6-5-7-12(13)18(24)25/h5-8,14-17,20H,1-4H3,(H,24,25)/t14-,15-,16-,17+,20+/m1/s1/i5D,6D,7D,8D

IUPAC

2-(((2R,3S,4R,5R,6R)-3,4,5-triacetoxy-6-(methoxycarbonyl)tetrahydro-2H-pyran-2-yl)oxy)benzoic-3,4,5,6-d4 acid

Unlabelled CAS Number

221287-90-7

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat