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L-Valine, N-pentafluorobenzoyl-, isohexyl ester

View entire compound with spectra: 1 NMR

L-Valine, N-pentafluorobenzoyl-, isohexyl ester
SpectraBase Compound ID 488MX9U1hSX
InChI InChI=1S/C18H22F5NO3/c1-8(2)6-5-7-27-18(26)16(9(3)4)24-17(25)10-11(19)13(21)15(23)14(22)12(10)20/h8-9,16H,5-7H2,1-4H3,(H,24,25)
InChIKey BTGDIXAAVJQJRD-UHFFFAOYSA-N
Mol Weight 395.37 g/mol
Molecular Formula C18H22F5NO3
Exact Mass 395.151984 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5PH12pni28A
Name L-Valine, N-pentafluorobenzoyl-, isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 395.151984384 u
Formula C18H22F5NO3
InChI InChI=1S/C18H22F5NO3/c1-8(2)6-5-7-27-18(26)16(9(3)4)24-17(25)10-11(19)13(21)15(23)14(22)12(10)20/h8-9,16H,5-7H2,1-4H3,(H,24,25)
InChIKey BTGDIXAAVJQJRD-UHFFFAOYSA-N
Molecular Weight 395.370 g/mol
SMILES C1(=C(C(=C(C(=C1F)F)C(=O)NC(C(C)C)C(=O)OCCCC(C)C)F)F)F