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2-Aminocaprylic acid, N-isobutoxycarbonyl-, tetradecyl ester

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2-Aminocaprylic acid, N-isobutoxycarbonyl-, tetradecyl ester
SpectraBase Compound ID CQwGR7boEvC
InChI InChI=1S/C27H53NO4/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31-26(29)25(21-19-10-8-6-2)28-27(30)32-23-24(3)4/h24-25H,5-23H2,1-4H3,(H,28,30)
InChIKey MKCBTXUFXXTQGU-UHFFFAOYSA-N
Mol Weight 455.7 g/mol
Molecular Formula C27H53NO4
Exact Mass 455.397459 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IJn3kjJo4qB
Name 2-Aminocaprylic acid, N-isobutoxycarbonyl-, tetradecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 455.397459187 u
Formula C27H53NO4
InChI InChI=1S/C27H53NO4/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31-26(29)25(21-19-10-8-6-2)28-27(30)32-23-24(3)4/h24-25H,5-23H2,1-4H3,(H,28,30)
InChIKey MKCBTXUFXXTQGU-UHFFFAOYSA-N
Molecular Weight 455.724 g/mol
SMILES C(CCCCC(NC(OCC(C)C)=O)C(=O)OCCCCCCCCCCCCCC)C