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D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, hexadecyl ester

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D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, hexadecyl ester
SpectraBase Compound ID BZKtEhzG3N4
InChI InChI=1S/C28H41F6NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-38-26(37)21(2)35-25(36)23-20-22(27(29,30)31)17-18-24(23)28(32,33)34/h17-18,20-21H,3-16,19H2,1-2H3,(H,35,36)
InChIKey BGVSPAAJYNOHJI-UHFFFAOYSA-N
Mol Weight 553.6 g/mol
Molecular Formula C28H41F6NO3
Exact Mass 553.299063 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HImfurLt9pW
Name D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 553.299063159 u
Formula C28H41F6NO3
InChI InChI=1S/C28H41F6NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-38-26(37)21(2)35-25(36)23-20-22(27(29,30)31)17-18-24(23)28(32,33)34/h17-18,20-21H,3-16,19H2,1-2H3,(H,35,36)
InChIKey BGVSPAAJYNOHJI-UHFFFAOYSA-N
Molecular Weight 553.630 g/mol
SMILES C(NC(=O)C1=CC(C(F)(F)F)=CC=C1C(F)(F)F)(C(OCCCCCCCCCCCCCCCC)=O)C