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L-Alanine, N-(4-trifluoromethylbenzoyl)-, octadecyl ester

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L-Alanine, N-(4-trifluoromethylbenzoyl)-, octadecyl ester
SpectraBase Compound ID AJvlzjRwUyv
InChI InChI=1S/C29H46F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-28(35)24(2)33-27(34)25-19-21-26(22-20-25)29(30,31)32/h19-22,24H,3-18,23H2,1-2H3,(H,33,34)
InChIKey CNTXTMMCKFSWIL-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 1cBSCPDHoKY
Name L-Alanine, N-(4-trifluoromethylbenzoyl)-, octadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 513.342978831 u
Formula C29H46F3NO3
InChI InChI=1S/C29H46F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-28(35)24(2)33-27(34)25-19-21-26(22-20-25)29(30,31)32/h19-22,24H,3-18,23H2,1-2H3,(H,33,34)
InChIKey CNTXTMMCKFSWIL-UHFFFAOYSA-N
Molecular Weight 513.686 g/mol
SMILES C1=CC(=CC=C1C(NC(C(OCCCCCCCCCCCCCCCCCC)=O)C)=O)C(F)(F)F