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L-Valine, N-(3-trifluoromethylbenzoyl)-, undecyl ester

View entire compound with spectra: 1 NMR

L-Valine, N-(3-trifluoromethylbenzoyl)-, undecyl ester
SpectraBase Compound ID I2cHCATgzlX
InChI InChI=1S/C24H36F3NO3/c1-4-5-6-7-8-9-10-11-12-16-31-23(30)21(18(2)3)28-22(29)19-14-13-15-20(17-19)24(25,26)27/h13-15,17-18,21H,4-12,16H2,1-3H3,(H,28,29)
InChIKey QEHUSJANDGIRQW-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 6UD6w5KJilr
Name L-Valine, N-(3-trifluoromethylbenzoyl)-, undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 443.264728509 u
Formula C24H36F3NO3
InChI InChI=1S/C24H36F3NO3/c1-4-5-6-7-8-9-10-11-12-16-31-23(30)21(18(2)3)28-22(29)19-14-13-15-20(17-19)24(25,26)27/h13-15,17-18,21H,4-12,16H2,1-3H3,(H,28,29)
InChIKey QEHUSJANDGIRQW-UHFFFAOYSA-N
Molecular Weight 443.551 g/mol
SMILES C(C1=CC=CC(=C1)C(NC(C(C)C)C(=O)OCCCCCCCCCCC)=O)(F)(F)F