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L-Alanine, N-(3-trifluoromethylbenzoyl)-, heptadecyl ester

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L-Alanine, N-(3-trifluoromethylbenzoyl)-, heptadecyl ester
SpectraBase Compound ID 3dksyZcNd52
InChI InChI=1S/C28H44F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35-27(34)23(2)32-26(33)24-19-18-20-25(22-24)28(29,30)31/h18-20,22-23H,3-17,21H2,1-2H3,(H,32,33)
InChIKey IPMZFXITOJILDF-UHFFFAOYSA-N
Mol Weight 499.7 g/mol
Molecular Formula C28H44F3NO3
Exact Mass 499.327329 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 74JTXZB6TVF
Name L-Alanine, N-(3-trifluoromethylbenzoyl)-, heptadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 499.327328767 u
Formula C28H44F3NO3
InChI InChI=1S/C28H44F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35-27(34)23(2)32-26(33)24-19-18-20-25(22-24)28(29,30)31/h18-20,22-23H,3-17,21H2,1-2H3,(H,32,33)
InChIKey IPMZFXITOJILDF-UHFFFAOYSA-N
Molecular Weight 499.659 g/mol
SMILES C1=C(C=CC=C1C(NC(C(OCCCCCCCCCCCCCCCCC)=O)C)=O)C(F)(F)F