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L-Isoleucine, N-heptafluorobutyryl-, octyl ester

View entire compound with spectra: 1 NMR

L-Isoleucine, N-heptafluorobutyryl-, octyl ester
SpectraBase Compound ID FZV7Y9YP5fp
InChI InChI=1S/C18H28F7NO3/c1-4-6-7-8-9-10-11-29-14(27)13(12(3)5-2)26-15(28)16(19,20)17(21,22)18(23,24)25/h12-13H,4-11H2,1-3H3,(H,26,28)
InChIKey VIRRLCOMTMVYSF-UHFFFAOYSA-N
Mol Weight 439.41 g/mol
Molecular Formula C18H28F7NO3
Exact Mass 439.195741 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5uxJJTia88p
Name L-Isoleucine, N-heptafluorobutyryl-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 439.195740904 u
Formula C18H28F7NO3
InChI InChI=1S/C18H28F7NO3/c1-4-6-7-8-9-10-11-29-14(27)13(12(3)5-2)26-15(28)16(19,20)17(21,22)18(23,24)25/h12-13H,4-11H2,1-3H3,(H,26,28)
InChIKey VIRRLCOMTMVYSF-UHFFFAOYSA-N
Molecular Weight 439.415 g/mol
SMILES CCCCCCCCOC(C(NC(C(C(C(F)(F)F)(F)F)(F)F)=O)C(C)CC)=O