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L-Valine, N-(2-trifluoromethylbenzoyl)-, undecyl ester

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L-Valine, N-(2-trifluoromethylbenzoyl)-, undecyl ester
SpectraBase Compound ID KD1qy8IRBwO
InChI InChI=1S/C24H36F3NO3/c1-4-5-6-7-8-9-10-11-14-17-31-23(30)21(18(2)3)28-22(29)19-15-12-13-16-20(19)24(25,26)27/h12-13,15-16,18,21H,4-11,14,17H2,1-3H3,(H,28,29)
InChIKey HAXJOSUTEMAKIT-UHFFFAOYSA-N
Mol Weight 443.6 g/mol
Molecular Formula C24H36F3NO3
Exact Mass 443.264729 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JXRLRLQF7C
Name L-Valine, N-(2-trifluoromethylbenzoyl)-, undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 443.264728509 u
Formula C24H36F3NO3
InChI InChI=1S/C24H36F3NO3/c1-4-5-6-7-8-9-10-11-14-17-31-23(30)21(18(2)3)28-22(29)19-15-12-13-16-20(19)24(25,26)27/h12-13,15-16,18,21H,4-11,14,17H2,1-3H3,(H,28,29)
InChIKey HAXJOSUTEMAKIT-UHFFFAOYSA-N
Molecular Weight 443.551 g/mol
SMILES C1=CC=CC(=C1C(F)(F)F)C(NC(C(C)C)C(=O)OCCCCCCCCCCC)=O