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L-Isoleucine, N-heptafluorobutyryl-, octadecyl ester

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L-Isoleucine, N-heptafluorobutyryl-, octadecyl ester
SpectraBase Compound ID 68aRhz1xJyA
InChI InChI=1S/C28H48F7NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-24(37)23(22(3)5-2)36-25(38)26(29,30)27(31,32)28(33,34)35/h22-23H,4-21H2,1-3H3,(H,36,38)
InChIKey QNJIISAOUXOCTE-UHFFFAOYSA-N
Mol Weight 579.7 g/mol
Molecular Formula C28H48F7NO3
Exact Mass 579.352242 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IclyMY2vD7d
Name L-Isoleucine, N-heptafluorobutyryl-, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 579.352241548 u
Formula C28H48F7NO3
InChI InChI=1S/C28H48F7NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-24(37)23(22(3)5-2)36-25(38)26(29,30)27(31,32)28(33,34)35/h22-23H,4-21H2,1-3H3,(H,36,38)
InChIKey QNJIISAOUXOCTE-UHFFFAOYSA-N
Molecular Weight 579.685 g/mol
SMILES CCCCCCCCCCCCCCCCCCOC(C(NC(C(C(C(F)(F)F)(F)F)(F)F)=O)C(CC)C)=O