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D-Mannoheptulose, 3,4,5,6-tetrakis(p-toluenesulfonate)

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D-Mannoheptulose, 3,4,5,6-tetrakis(p-toluenesulfonate)
SpectraBase Compound ID 8dTdNOg3fD7
InChI InChI=1S/C35H38O15S4/c1-23-5-13-27(14-6-23)51(39,40)47-32(22-37)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(38)21-36)48-52(41,42)28-15-7-24(2)8-16-28/h5-20,32-37H,21-22H2,1-4H3
InChIKey FSWFBWDPGKCKAU-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 EDzEkbztO34
Name D-Mannoheptulose, 3,4,5,6-tetrakis(p-toluenesulfonate)
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)47-32(22-37)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(38)21-36)48-52(41,42)28-15-7-24(2)8-16-28/h5-20,32-37H,21-22H2,1-4H3
InChIKey FSWFBWDPGKCKAU-UHFFFAOYSA-N
Molecular Weight 826.914 g/mol
SMILES C(C(C(C(C(OS(=O)(=O)C1=CC=C(C=C1)C)C(CO)=O)OS(=O)(=O)C1=CC=C(C=C1)C)OS(=O)(=O)C1=CC=C(C=C1)C)OS(=O)(=O)C1=CC=C(C=C1)C)O