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L-Leucine, N-(2,6-difluorobenzoyl)-, octadecyl ester

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L-Leucine, N-(2,6-difluorobenzoyl)-, octadecyl ester
SpectraBase Compound ID 5XAgehagoom
InChI InChI=1S/C31H51F2NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-37-31(36)28(24-25(2)3)34-30(35)29-26(32)21-20-22-27(29)33/h20-22,25,28H,4-19,23-24H2,1-3H3,(H,34,35)
InChIKey MHABNRYFXMXBFY-UHFFFAOYSA-N
Mol Weight 523.7 g/mol
Molecular Formula C31H51F2NO3
Exact Mass 523.383701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3DRWK7G2vU1
Name L-Leucine, N-(2,6-difluorobenzoyl)-, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 523.383700829 u
Formula C31H51F2NO3
InChI InChI=1S/C31H51F2NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-37-31(36)28(24-25(2)3)34-30(35)29-26(32)21-20-22-27(29)33/h20-22,25,28H,4-19,23-24H2,1-3H3,(H,34,35)
InChIKey MHABNRYFXMXBFY-UHFFFAOYSA-N
Molecular Weight 523.750 g/mol
SMILES C1=C(C(=C(C=C1)F)C(NC(C(OCCCCCCCCCCCCCCCCCC)=O)CC(C)C)=O)F