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Methyl benzoyl-.beta.-D-glucuronide triacetate

View entire compound with spectra: 1 NMR, and 1 FTIR

Methyl benzoyl-.beta.-D-glucuronide triacetate
SpectraBase Compound ID JyFWZzaavF6
InChI InChI=1S/C20H22O11/c1-10(21)27-14-15(28-11(2)22)17(29-12(3)23)20(30-16(14)19(25)26-4)31-18(24)13-8-6-5-7-9-13/h5-9,14-17,20H,1-4H3
InChIKey LQJGCROHYOBQIN-UHFFFAOYSA-N
Mol Weight 438.39 g/mol
Molecular Formula C20H22O11
Exact Mass 438.116212 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8TLdHuKjliO
Name Methyl benzoyl-.beta.-D-glucuronide triacetate
Comments Computed using HOSE algorithm
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Exact Mass 438.116211517 u
Formula C20H22O11
InChI InChI=1S/C20H22O11/c1-10(21)27-14-15(28-11(2)22)17(29-12(3)23)20(30-16(14)19(25)26-4)31-18(24)13-8-6-5-7-9-13/h5-9,14-17,20H,1-4H3
InChIKey LQJGCROHYOBQIN-UHFFFAOYSA-N
Molecular Weight 438.385 g/mol
SMILES C1(=CC=CC=C1)C(OC1C(C(C(C(C(OC)=O)O1)OC(=O)C)OC(=O)C)OC(C)=O)=O