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L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, heptadecyl ester

View entire compound with spectra: 1 NMR

L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, heptadecyl ester
SpectraBase Compound ID E9wsZNMEukr
InChI InChI=1S/C31H47F6NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-41-29(40)27(23(2)3)38-28(39)25-22-24(30(32,33)34)19-20-26(25)31(35,36)37/h19-20,22-23,27H,4-18,21H2,1-3H3,(H,38,39)
InChIKey LASHZNQDFNMKKY-UHFFFAOYSA-N
Mol Weight 595.7 g/mol
Molecular Formula C31H47F6NO3
Exact Mass 595.346013 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IvlCh3DuZfK
Name L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, heptadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 595.346013352 u
Formula C31H47F6NO3
InChI InChI=1S/C31H47F6NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-41-29(40)27(23(2)3)38-28(39)25-22-24(30(32,33)34)19-20-26(25)31(35,36)37/h19-20,22-23,27H,4-18,21H2,1-3H3,(H,38,39)
InChIKey LASHZNQDFNMKKY-UHFFFAOYSA-N
Molecular Weight 595.711 g/mol
SMILES C1=CC(=CC(=C1C(F)(F)F)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCCCC)=O)C(F)(F)F