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1,3,4,5-o-Tetrais(p-toluenesulfonyl)-D-mannoheptulosan

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1,3,4,5-o-Tetrais(p-toluenesulfonyl)-D-mannoheptulosan
SpectraBase Compound ID J8VCYljqvnK
InChI InChI=1S/C35H38O15S4/c1-23-5-13-27(14-6-23)51(39,40)47-22-32(38)34(49-53(43,44)29-17-9-25(3)10-18-29)35(50-54(45,46)30-19-11-26(4)12-20-30)33(31(37)21-36)48-52(41,42)28-15-7-24(2)8-16-28/h5-20,31,33-37H,21-22H2,1-4H3
InChIKey FOKXEFWXYINGRA-UHFFFAOYSA-N
Mol Weight 826.9 g/mol
Molecular Formula C35H38O15S4
Exact Mass 826.109355 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BDHLdKOT7JL
Name 1,3,4,5-o-Tetrais(p-toluenesulfonyl)-D-mannoheptulosan
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 826.109355205 u
Formula C35H38O15S4
InChI InChI=1S/C35H38O15S4/c1-23-5-13-27(14-6-23)51(39,40)47-22-32(38)34(49-53(43,44)29-17-9-25(3)10-18-29)35(50-54(45,46)30-19-11-26(4)12-20-30)33(31(37)21-36)48-52(41,42)28-15-7-24(2)8-16-28/h5-20,31,33-37H,21-22H2,1-4H3
InChIKey FOKXEFWXYINGRA-UHFFFAOYSA-N
Molecular Weight 826.914 g/mol
SMILES C(O)C(C(C(C(C(COS(=O)(=O)C1=CC=C(C)C=C1)=O)OS(=O)(=O)C1=CC=C(C)C=C1)OS(=O)(=O)C1=CC=C(C)C=C1)OS(=O)(=O)C1=CC=C(C)C=C1)O