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L-Valine, N-(5-fluoro-2-trifluoromethyl)-, octadecyl ester

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L-Valine, N-(5-fluoro-2-trifluoromethyl)-, octadecyl ester
SpectraBase Compound ID Hz2FB94Bdtm
InChI InChI=1S/C31H49F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-39-30(38)28(24(2)3)36-29(37)26-23-25(32)20-21-27(26)31(33,34)35/h20-21,23-24,28H,4-19,22H2,1-3H3,(H,36,37)
InChIKey XKZWYJAYBYIJNH-UHFFFAOYSA-N
Mol Weight 559.7 g/mol
Molecular Formula C31H49F4NO3
Exact Mass 559.364857 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3rmVXf2rsvt
Name L-Valine, N-(5-fluoro-2-trifluoromethyl)-, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 559.364857091 u
Formula C31H49F4NO3
InChI InChI=1S/C31H49F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-39-30(38)28(24(2)3)36-29(37)26-23-25(32)20-21-27(26)31(33,34)35/h20-21,23-24,28H,4-19,22H2,1-3H3,(H,36,37)
InChIKey XKZWYJAYBYIJNH-UHFFFAOYSA-N
Molecular Weight 559.731 g/mol
SMILES C1=CC(=C(C=C1F)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCCCCC)=O)C(F)(F)F