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L-Isoleucine, N-heptafluorobutyryl-, hexadecyl ester

View entire compound with spectra: 1 NMR

L-Isoleucine, N-heptafluorobutyryl-, hexadecyl ester
SpectraBase Compound ID 73rq8FDBeFE
InChI InChI=1S/C26H44F7NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37-22(35)21(20(3)5-2)34-23(36)24(27,28)25(29,30)26(31,32)33/h20-21H,4-19H2,1-3H3,(H,34,36)
InChIKey VNGXWCCPKWIZGQ-UHFFFAOYSA-N
Mol Weight 551.6 g/mol
Molecular Formula C26H44F7NO3
Exact Mass 551.320941 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KAbhgP0OuuL
Name L-Isoleucine, N-heptafluorobutyryl-, hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 551.320941419 u
Formula C26H44F7NO3
InChI InChI=1S/C26H44F7NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37-22(35)21(20(3)5-2)34-23(36)24(27,28)25(29,30)26(31,32)33/h20-21H,4-19H2,1-3H3,(H,34,36)
InChIKey VNGXWCCPKWIZGQ-UHFFFAOYSA-N
Molecular Weight 551.631 g/mol
SMILES CCCCCCCCCCCCCCCCOC(C(NC(C(C(C(F)(F)F)(F)F)(F)F)=O)C(CC)C)=O