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Isonipecotic acid, N-(3-methylbutyryl)-, tetradecyl ester

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Isonipecotic acid, N-(3-methylbutyryl)-, tetradecyl ester
SpectraBase Compound ID DwiGUWE2wgj
InChI InChI=1S/C25H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25(28)23-16-18-26(19-17-23)24(27)21-22(2)3/h22-23H,4-21H2,1-3H3
InChIKey DFBYZOBGFHAYAL-UHFFFAOYSA-N
Mol Weight 409.7 g/mol
Molecular Formula C25H47NO3
Exact Mass 409.355594 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LWacls9EEGb
Name Isonipecotic acid, N-(3-methylbutyryl)-, tetradecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 409.355594374 u
Formula C25H47NO3
InChI InChI=1S/C25H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25(28)23-16-18-26(19-17-23)24(27)21-22(2)3/h22-23H,4-21H2,1-3H3
InChIKey DFBYZOBGFHAYAL-UHFFFAOYSA-N
Molecular Weight 409.655 g/mol
SMILES CC(CC(N1CCC(C(OCCCCCCCCCCCCCC)=O)CC1)=O)C