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beta-D-Allopyranose, pentabenzoate

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

beta-D-Allopyranose, pentabenzoate
SpectraBase Compound ID FOrWlHmljgU
InChI InChI=1S/C20H20O5.3C7H6O2/c21-19(15-8-3-1-4-9-15)23-14-17-12-7-13-18(24-17)25-20(22)16-10-5-2-6-11-16;3*8-7(9)6-4-2-1-3-5-6/h1-6,8-11,17-18H,7,12-14H2;3*1-5H,(H,8,9)
InChIKey RXYQTHMQXONPQQ-UHFFFAOYSA-N
Mol Weight 706.74 g/mol
Molecular Formula C41H38O11
Exact Mass 706.241412 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9NsQMOU50hb
Name beta-D-Allopyranose, pentabenzoate
Comments Computed using HOSE algorithm
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Exact Mass 706.241412033 u
Formula C41H38O11
InChI InChI=1S/C20H20O5.3C7H6O2/c21-19(15-8-3-1-4-9-15)23-14-17-12-7-13-18(24-17)25-20(22)16-10-5-2-6-11-16;3*8-7(9)6-4-2-1-3-5-6/h1-6,8-11,17-18H,7,12-14H2;3*1-5H,(H,8,9)
InChIKey RXYQTHMQXONPQQ-UHFFFAOYSA-N
Molecular Weight 706.744 g/mol
Nominal Mass 706 u
SMILES OC(c1ccccc1)=O.C1CC(OC(C1)COC(c1ccccc1)=O)OC(c1ccccc1)=O.OC(c1ccccc1)=O.OC(c1ccccc1)=O