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.beta.-Alanine, N-(4-trifluoromethylbenzoyl)-, pentadecyl ester

View entire compound with spectra: 1 NMR

.beta.-Alanine, N-(4-trifluoromethylbenzoyl)-, pentadecyl ester
SpectraBase Compound ID KST6PYrikUr
InChI InChI=1S/C26H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-33-24(31)19-20-30-25(32)22-15-17-23(18-16-22)26(27,28)29/h15-18H,2-14,19-21H2,1H3,(H,30,32)
InChIKey XABZZCVIBKCGQJ-UHFFFAOYSA-N
Mol Weight 471.6 g/mol
Molecular Formula C26H40F3NO3
Exact Mass 471.296029 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID J5cLTWPfRpS
Name .beta.-Alanine, N-(4-trifluoromethylbenzoyl)-, pentadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 471.296028638 u
Formula C26H40F3NO3
InChI InChI=1S/C26H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-33-24(31)19-20-30-25(32)22-15-17-23(18-16-22)26(27,28)29/h15-18H,2-14,19-21H2,1H3,(H,30,32)
InChIKey XABZZCVIBKCGQJ-UHFFFAOYSA-N
Molecular Weight 471.605 g/mol
SMILES C1=CC(=CC=C1C(F)(F)F)C(NCCC(OCCCCCCCCCCCCCCC)=O)=O