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dl-Valine, N-methyl-N-(but-3-yn-1-yloxycarbonyl)-, hexadecyl ester

View entire compound with spectra: 1 NMR

dl-Valine, N-methyl-N-(but-3-yn-1-yloxycarbonyl)-, hexadecyl ester
SpectraBase Compound ID 6FERz8jCCfD
InChI InChI=1S/C27H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)25(24(3)4)28(5)27(30)32-22-9-7-2/h2,24-25H,6,8-23H2,1,3-5H3
InChIKey MZQJLNFKTXQFBJ-UHFFFAOYSA-N
Mol Weight 451.7 g/mol
Molecular Formula C27H49NO4
Exact Mass 451.366159 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2psR4HMQTeP
Name dl-Valine, N-methyl-N-(but-3-yn-1-yloxycarbonyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 451.366159058 u
Formula C27H49NO4
InChI InChI=1S/C27H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-31-26(29)25(24(3)4)28(5)27(30)32-22-9-7-2/h2,24-25H,6,8-23H2,1,3-5H3
InChIKey MZQJLNFKTXQFBJ-UHFFFAOYSA-N
Molecular Weight 451.692 g/mol
SMILES C(C(C(OCCCCCCCCCCCCCCCC)=O)N(C)C(=O)OCCC#C)(C)C