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Methyl cyclohexylcarbonyl-.beta.-d-glucuronide, triacetate

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Methyl cyclohexylcarbonyl-.beta.-d-glucuronide, triacetate
SpectraBase Compound ID GCvgQdBPSIY
InChI InChI=1S/C20H28O11/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/h13-17,20H,5-9H2,1-4H3
InChIKey ZPPNZEAVGCGLHU-UHFFFAOYSA-N
Mol Weight 444.43 g/mol
Molecular Formula C20H28O11
Exact Mass 444.163162 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5BmdVMD1YiC
Name Methyl cyclohexylcarbonyl-.beta.-D-glucuronide, triacetate
Comments Computed using HOSE algorithm
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Exact Mass 444.163161711 u
Formula C20H28O11
InChI InChI=1S/C20H28O11/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/h13-17,20H,5-9H2,1-4H3
InChIKey ZPPNZEAVGCGLHU-UHFFFAOYSA-N
Molecular Weight 444.433 g/mol
SMILES C1(CCCCC1)C(OC1C(C(C(C(C(OC)=O)O1)OC(=O)C)OC(=O)C)OC(C)=O)=O