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2,3,4-tri-o-Acetyl-1-deoxy-1-isothiocyanato-beta-D-glucopyranuronamide

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2,3,4-tri-o-Acetyl-1-deoxy-1-isothiocyanato-beta-D-glucopyranuronamide
SpectraBase Compound ID IpXR2Br80l6
InChI InChI=1S/C13H16N2O8S/c1-5(16)20-8-9(21-6(2)17)11(22-7(3)18)13(15-4-24)23-10(8)12(14)19/h8-11,13H,1-3H3,(H2,14,19)/t8-,9+,10-,11+,13+/m0/s1
InChIKey XUDQPLJGFWHUMC-VLLVSFFDSA-N
Mol Weight 360.34 g/mol
Molecular Formula C13H16N2O8S
Exact Mass 360.062737 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DJL5GdnFPWn
Name 2,3,4-tri-o-Acetyl-1-deoxy-1-isothiocyanato-beta-D-glucopyranuronamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 360.062736649 u
Formula C13H16N2O8S
InChI InChI=1S/C13H16N2O8S/c1-5(16)20-8-9(21-6(2)17)11(22-7(3)18)13(15-4-24)23-10(8)12(14)19/h8-11,13H,1-3H3,(H2,14,19)/t8-,9+,10-,11+,13+/m0/s1
InChIKey XUDQPLJGFWHUMC-VLLVSFFDSA-N
Molecular Weight 360.337 g/mol
SMILES [C@@]1([C@](O[C@]([C@@]([C@@]1(OC(=O)C)[H])(OC(C)=O)[H])(N=C=S)[H])(C(=O)N)[H])(OC(C)=O)[H]