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

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L-Proline, N-(2,5-ditrifluoromethylbenzoyl)-, heptadecyl ester
SpectraBase Compound ID BL4ONvmplEI
InChI InChI=1S/C31H45F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-41-29(40)27-18-17-21-38(27)28(39)25-23-24(30(32,33)34)19-20-26(25)31(35,36)37/h19-20,23,27H,2-18,21-22H2,1H3
InChIKey IBPRMQAEBZJBNK-UHFFFAOYSA-N
Mol Weight 593.7 g/mol
Molecular Formula C31H45F6NO3
Exact Mass 593.330363 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HHYLJd2TYTe
Name L-Proline, N-(2,5-ditrifluoromethylbenzoyl)-, heptadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 593.330363288 u
Formula C31H45F6NO3
InChI InChI=1S/C31H45F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-41-29(40)27-18-17-21-38(27)28(39)25-23-24(30(32,33)34)19-20-26(25)31(35,36)37/h19-20,23,27H,2-18,21-22H2,1H3
InChIKey IBPRMQAEBZJBNK-UHFFFAOYSA-N
Molecular Weight 593.695 g/mol
SMILES C1=C(C=C(C(=C1)C(F)(F)F)C(N1CCCC1C(=O)OCCCCCCCCCCCCCCCCC)=O)C(F)(F)F