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L-Isoleucine, N-ethoxycarbonyl-, hexadecyl ester

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L-Isoleucine, N-ethoxycarbonyl-, hexadecyl ester
SpectraBase Compound ID 9isRt7jwFFj
InChI InChI=1S/C25H49NO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-24(27)23(22(4)6-2)26-25(28)29-7-3/h22-23H,5-21H2,1-4H3,(H,26,28)
InChIKey XYTZODWSLCCJAH-UHFFFAOYSA-N
Mol Weight 427.7 g/mol
Molecular Formula C25H49NO4
Exact Mass 427.366159 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 30wKFsiYML
Name L-Isoleucine, N-ethoxycarbonyl-, hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 427.366159058 u
Formula C25H49NO4
InChI InChI=1S/C25H49NO4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-24(27)23(22(4)6-2)26-25(28)29-7-3/h22-23H,5-21H2,1-4H3,(H,26,28)
InChIKey XYTZODWSLCCJAH-UHFFFAOYSA-N
Molecular Weight 427.670 g/mol
SMILES CCOC(NC(C(CC)C)C(OCCCCCCCCCCCCCCCC)=O)=O