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1-Nitro-1-deoxy-D-manno-L-gluco-octitol, heptaacetate

View entire compound with spectra: 1 NMR, and 1 FTIR

1-Nitro-1-deoxy-D-manno-L-gluco-octitol, heptaacetate
SpectraBase Compound ID 5xedPYMEJtV
InChI InChI=1S/C22H31NO16/c1-10(24)34-9-18(36-12(3)26)21(38-14(5)28)22(39-15(6)29)20(37-13(4)27)16(7-19(30)31)17(8-23(32)33)35-11(2)25/h16-18,20-22H,7-9H2,1-6H3,(H,30,31)
InChIKey WDHASYQYJVCEDS-UHFFFAOYSA-N
Mol Weight 565.48 g/mol
Molecular Formula C22H31NO16
Exact Mass 565.164284 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3aBKt6fNETf
Name 1-Nitro-1-deoxy-D-manno-L-gluco-octitol, heptaacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 565.164283906 u
Formula C22H31NO16
InChI InChI=1S/C22H31NO16/c1-10(24)34-9-18(36-12(3)26)21(38-14(5)28)22(39-15(6)29)20(37-13(4)27)16(7-19(30)31)17(8-23(32)33)35-11(2)25/h16-18,20-22H,7-9H2,1-6H3,(H,30,31)
InChIKey WDHASYQYJVCEDS-UHFFFAOYSA-N
Molecular Weight 565.481 g/mol
SMILES C(N(=O)=O)C(OC(=O)C)C(CC(O)=O)C(OC(C)=O)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C