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L-Isoleucine, N-heptafluorobutyryl-, undecyl ester

View entire compound with spectra: 1 NMR

L-Isoleucine, N-heptafluorobutyryl-, undecyl ester
SpectraBase Compound ID IHQ4rxIy7SU
InChI InChI=1S/C21H34F7NO3/c1-4-6-7-8-9-10-11-12-13-14-32-17(30)16(15(3)5-2)29-18(31)19(22,23)20(24,25)21(26,27)28/h15-16H,4-14H2,1-3H3,(H,29,31)
InChIKey GXITUHIOQGMVAA-UHFFFAOYSA-N
Mol Weight 481.5 g/mol
Molecular Formula C21H34F7NO3
Exact Mass 481.242691 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DefDvtj7wHd
Name L-Isoleucine, N-heptafluorobutyryl-, undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 481.242691097 u
Formula C21H34F7NO3
InChI InChI=1S/C21H34F7NO3/c1-4-6-7-8-9-10-11-12-13-14-32-17(30)16(15(3)5-2)29-18(31)19(22,23)20(24,25)21(26,27)28/h15-16H,4-14H2,1-3H3,(H,29,31)
InChIKey GXITUHIOQGMVAA-UHFFFAOYSA-N
Molecular Weight 481.496 g/mol
SMILES CCCCCCCCCCCOC(C(NC(C(C(C(F)(F)F)(F)F)(F)F)=O)C(CC)C)=O