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

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L-Leucine, N-(2,6-difluorobenzoyl)-, octyl ester
SpectraBase Compound ID GbltiEmcOei
InChI InChI=1S/C21H31F2NO3/c1-4-5-6-7-8-9-13-27-21(26)18(14-15(2)3)24-20(25)19-16(22)11-10-12-17(19)23/h10-12,15,18H,4-9,13-14H2,1-3H3,(H,24,25)
InChIKey VMAIMTXUYYCVCN-UHFFFAOYSA-N
Mol Weight 383.48 g/mol
Molecular Formula C21H31F2NO3
Exact Mass 383.2272 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 90xUQ4fOJ03
Name L-Leucine, N-(2,6-difluorobenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 383.227200185 u
Formula C21H31F2NO3
InChI InChI=1S/C21H31F2NO3/c1-4-5-6-7-8-9-13-27-21(26)18(14-15(2)3)24-20(25)19-16(22)11-10-12-17(19)23/h10-12,15,18H,4-9,13-14H2,1-3H3,(H,24,25)
InChIKey VMAIMTXUYYCVCN-UHFFFAOYSA-N
Molecular Weight 383.480 g/mol
SMILES C1(=CC=CC(=C1C(NC(C(OCCCCCCCC)=O)CC(C)C)=O)F)F