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

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L-Valine, N-(2-trifluoromethylbenzoyl)-, octyl ester
SpectraBase Compound ID DIlUxEkqx37
InChI InChI=1S/C21H30F3NO3/c1-4-5-6-7-8-11-14-28-20(27)18(15(2)3)25-19(26)16-12-9-10-13-17(16)21(22,23)24/h9-10,12-13,15,18H,4-8,11,14H2,1-3H3,(H,25,26)
InChIKey ZCGYWJSYHRKSFK-UHFFFAOYSA-N
Mol Weight 401.47 g/mol
Molecular Formula C21H30F3NO3
Exact Mass 401.217778 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID G3xqtZu3Gw4
Name L-Valine, N-(2-trifluoromethylbenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 401.217778316 u
Formula C21H30F3NO3
InChI InChI=1S/C21H30F3NO3/c1-4-5-6-7-8-11-14-28-20(27)18(15(2)3)25-19(26)16-12-9-10-13-17(16)21(22,23)24/h9-10,12-13,15,18H,4-8,11,14H2,1-3H3,(H,25,26)
InChIKey ZCGYWJSYHRKSFK-UHFFFAOYSA-N
Molecular Weight 401.470 g/mol
SMILES C1(=C(C=CC=C1)C(NC(C(C)C)C(=O)OCCCCCCCC)=O)C(F)(F)F