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L-Valine, N-(3-trifluoromethylbenzoyl)-, octadecyl ester

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L-Valine, N-(3-trifluoromethylbenzoyl)-, octadecyl ester
SpectraBase Compound ID F1cBrT1V3yv
InChI InChI=1S/C31H50F3NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-38-30(37)28(25(2)3)35-29(36)26-21-20-22-27(24-26)31(32,33)34/h20-22,24-25,28H,4-19,23H2,1-3H3,(H,35,36)
InChIKey JNXJWZYIMMLBIS-UHFFFAOYSA-N
Mol Weight 541.7 g/mol
Molecular Formula C31H50F3NO3
Exact Mass 541.374279 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6DOVJNDz8up
Name L-Valine, N-(3-trifluoromethylbenzoyl)-, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 541.374278960 u
Formula C31H50F3NO3
InChI InChI=1S/C31H50F3NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-38-30(37)28(25(2)3)35-29(36)26-21-20-22-27(24-26)31(32,33)34/h20-22,24-25,28H,4-19,23H2,1-3H3,(H,35,36)
InChIKey JNXJWZYIMMLBIS-UHFFFAOYSA-N
Molecular Weight 541.740 g/mol
SMILES C(C1=CC=CC(=C1)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCCCCC)=O)(F)(F)F