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D-Alanine, N-(4-butylbenzoyl)-, tridecyl ester

View entire compound with spectra: 1 NMR

D-Alanine, N-(4-butylbenzoyl)-, tridecyl ester
SpectraBase Compound ID JyyrgnK5R8y
InChI InChI=1S/C27H45NO3/c1-4-6-8-9-10-11-12-13-14-15-16-22-31-27(30)23(3)28-26(29)25-20-18-24(19-21-25)17-7-5-2/h18-21,23H,4-17,22H2,1-3H3,(H,28,29)
InChIKey DFHFCUUUCPQDGE-UHFFFAOYSA-N
Mol Weight 431.7 g/mol
Molecular Formula C27H45NO3
Exact Mass 431.339944 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KRZgq6PZyGb
Name D-Alanine, N-(4-butylbenzoyl)-, tridecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 431.339944310 u
Formula C27H45NO3
InChI InChI=1S/C27H45NO3/c1-4-6-8-9-10-11-12-13-14-15-16-22-31-27(30)23(3)28-26(29)25-20-18-24(19-21-25)17-7-5-2/h18-21,23H,4-17,22H2,1-3H3,(H,28,29)
InChIKey DFHFCUUUCPQDGE-UHFFFAOYSA-N
Molecular Weight 431.661 g/mol
SMILES C(NC(=O)C1=CC=C(CCCC)C=C1)(C(OCCCCCCCCCCCCC)=O)C