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2,3,4-Tri-O-benzoyl-.beta.D-glucopyranosyl isothiocyanate

View entire compound with spectra: 1 MS (GC)

2,3,4-Tri-O-benzoyl-.beta.D-glucopyranosyl isothiocyanate
SpectraBase Compound ID 3MfN4ZCYwKN
InChI InChI=1S/C28H23NO8S/c30-16-21-22(35-26(31)18-10-4-1-5-11-18)23(36-27(32)19-12-6-2-7-13-19)24(25(34-21)29-17-38)37-28(33)20-14-8-3-9-15-20/h1-15,21-25,30H,16H2/t21-,22-,23+,24-,25-/m1/s1
InChIKey CDTYNDLWSVZOKQ-NHTNDUFYSA-N
Mol Weight 533.55 g/mol
Molecular Formula C28H23NO8S
Exact Mass 533.114438 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6wHmlcoUeGd
Name 2,3,4-Tri-O-benzoyl-.beta.D-glucopyranosyl isothiocyanate
Alternate Name(s) 2,3,4-tri-O-benzoyl-N-(thioxomethylene)-.beta.-D-glucopyranosylamine benzoic acid[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-isothiocyanato-3-oxanyl]ester benzoic acid[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-isothiocyanato-2-methylol-tetrahydropyran-3-yl]ester [(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-isothiocyanato-4,5-bis(phenylcarbonyloxy)oxan-3-yl]benzoate [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-isothiocyanato-tetrahydropyran-3-yl]benzoate [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-isothiocyanatooxan-3-yl]benzoate benzoic acid [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-isothiocyanato-3-oxanyl] ester [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-isothiocyanatooxan-3-yl] benzoate [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-isothiocyanato-tetrahydropyran-3-yl] benzoate [(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-isothiocyanato-4,5-bis(phenylcarbonyloxy)oxan-3-yl] benzoate
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Formula C28H23NO8S
InChI InChI=1S/C28H23NO8S/c30-16-21-22(35-26(31)18-10-4-1-5-11-18)23(36-27(32)19-12-6-2-7-13-19)24(25(34-21)29-17-38)37-28(33)20-14-8-3-9-15-20/h1-15,21-25,30H,16H2/t21-,22-,23+,24-,25-/m1/s1
InChIKey CDTYNDLWSVZOKQ-NHTNDUFYSA-N
Molecular Weight 533.551 g/mol
SMILES OC[C@]1(O[C@]([C@@]([C@]([C@@]1(OC(=O)c1ccccc1)[H])(OC(=O)c1ccccc1)[H])(OC(=O)c1ccccc1)[H])(N=C=S)[H])[H]
SPLASH splash10-0a4i-1900000000-e89a2ad8be32eef052a7
Source of Spectrum F-48-6420-4
Wiley ID 1403702