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L-Isoleucine, N-heptafluorobutyryl-, pentadecyl ester

View entire compound with spectra: 1 NMR

L-Isoleucine, N-heptafluorobutyryl-, pentadecyl ester
SpectraBase Compound ID FSMyQusUBYf
InChI InChI=1S/C25H42F7NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-36-21(34)20(19(3)5-2)33-22(35)23(26,27)24(28,29)25(30,31)32/h19-20H,4-18H2,1-3H3,(H,33,35)
InChIKey NJYLJZZERKHJFY-UHFFFAOYSA-N
Mol Weight 537.6 g/mol
Molecular Formula C25H42F7NO3
Exact Mass 537.305291 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7D6kx81hyc9
Name L-Isoleucine, N-heptafluorobutyryl-, pentadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 537.305291354 u
Formula C25H42F7NO3
InChI InChI=1S/C25H42F7NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-36-21(34)20(19(3)5-2)33-22(35)23(26,27)24(28,29)25(30,31)32/h19-20H,4-18H2,1-3H3,(H,33,35)
InChIKey NJYLJZZERKHJFY-UHFFFAOYSA-N
Molecular Weight 537.604 g/mol
SMILES C(CCCCCCCCCOC(C(NC(C(C(C(F)(F)F)(F)F)(F)F)=O)C(CC)C)=O)CCCCC