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N-Acetyl-D-galactosaminitol, pentakis(trifluoroacetate)

View entire compound with spectra: 1 NMR

N-Acetyl-D-galactosaminitol, pentakis(trifluoroacetate)
SpectraBase Compound ID KDL9mDEtvLc
InChI InChI=1S/C18H12F15NO11/c1-4(35)34-5(2-41-9(36)14(19,20)21)7(44-12(39)17(28,29)30)8(45-13(40)18(31,32)33)6(43-11(38)16(25,26)27)3-42-10(37)15(22,23)24/h5-8H,2-3H2,1H3,(H,34,35)
InChIKey QEVIVUVSMPUBDA-UHFFFAOYSA-N
Mol Weight 703.27 g/mol
Molecular Formula C18H12F15NO11
Exact Mass 703.017083 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Iy1rZIjKFAo
Name N-Acetyl-D-galactosaminitol, pentakis(trifluoroacetate)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 703.017082644 u
Formula C18H12F15NO11
InChI InChI=1S/C18H12F15NO11/c1-4(35)34-5(2-41-9(36)14(19,20)21)7(44-12(39)17(28,29)30)8(45-13(40)18(31,32)33)6(43-11(38)16(25,26)27)3-42-10(37)15(22,23)24/h5-8H,2-3H2,1H3,(H,34,35)
InChIKey QEVIVUVSMPUBDA-UHFFFAOYSA-N
Molecular Weight 703.266 g/mol
SMILES C(OC(C(F)(F)F)=O)C(C(C(C(COC(C(F)(F)F)=O)NC(C)=O)OC(C(F)(F)F)=O)OC(C(F)(F)F)=O)OC(C(F)(F)F)=O