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L-Alanine, N-(2-trifluoromethylbenzoyl)-, octadecyl ester

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L-Alanine, N-(2-trifluoromethylbenzoyl)-, octadecyl ester
SpectraBase Compound ID LxvdK4fltws
InChI InChI=1S/C29H46F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-36-28(35)24(2)33-27(34)25-21-18-19-22-26(25)29(30,31)32/h18-19,21-22,24H,3-17,20,23H2,1-2H3,(H,33,34)
InChIKey CCCCZIBZACBUEQ-UHFFFAOYSA-N
Mol Weight 513.7 g/mol
Molecular Formula C29H46F3NO3
Exact Mass 513.342979 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID SAqY3yPSD2
Name L-Alanine, N-(2-trifluoromethylbenzoyl)-, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 513.342978831 u
Formula C29H46F3NO3
InChI InChI=1S/C29H46F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-36-28(35)24(2)33-27(34)25-21-18-19-22-26(25)29(30,31)32/h18-19,21-22,24H,3-17,20,23H2,1-2H3,(H,33,34)
InChIKey CCCCZIBZACBUEQ-UHFFFAOYSA-N
Molecular Weight 513.686 g/mol
SMILES C1(=CC=CC=C1C(NC(C(OCCCCCCCCCCCCCCCCCC)=O)C)=O)C(F)(F)F