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L-Alanine, N-valeryl-, heptadecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

L-Alanine, N-valeryl-, heptadecyl ester
SpectraBase Compound ID DbINN4gpPMl
InChI InChI=1S/C25H49NO3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-25(28)23(3)26-24(27)21-7-5-2/h23H,4-22H2,1-3H3,(H,26,27)
InChIKey JWPPQRFKKZHBKE-UHFFFAOYSA-N
Mol Weight 411.7 g/mol
Molecular Formula C25H49NO3
Exact Mass 411.371244 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JsckF7dwl9w
Name L-Alanine, N-valeryl-, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 411.371244439 u
Formula C25H49NO3
InChI InChI=1S/C25H49NO3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-25(28)23(3)26-24(27)21-7-5-2/h23H,4-22H2,1-3H3,(H,26,27)
InChIKey JWPPQRFKKZHBKE-UHFFFAOYSA-N
Molecular Weight 411.671 g/mol
SMILES C(C(NC(=O)CCCC)C)(OCCCCCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.968505