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Pyridoxol, tridecanoate

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Pyridoxol, tridecanoate
SpectraBase Compound ID 4nU2Tcl4w7L
InChI InChI=1S/C38H65NO6/c1-5-8-11-14-17-20-23-26-35(40)43-30-33-29-39-32(4)38(45-37(42)28-25-22-19-16-13-10-7-3)34(33)31-44-36(41)27-24-21-18-15-12-9-6-2/h29H,5-28,30-31H2,1-4H3
InChIKey YYPDBKCGELXZPQ-UHFFFAOYSA-N
Mol Weight 631.9 g/mol
Molecular Formula C38H65NO6
Exact Mass 631.481189 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9kXpYGLAK87
Name Pyridoxol, tridecanoate
Comments Computed using HOSE algorithm
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Exact Mass 631.481188811 u
Formula C38H65NO6
InChI InChI=1S/C38H65NO6/c1-5-8-11-14-17-20-23-26-35(40)43-30-33-29-39-32(4)38(45-37(42)28-25-22-19-16-13-10-7-3)34(33)31-44-36(41)27-24-21-18-15-12-9-6-2/h29H,5-28,30-31H2,1-4H3
InChIKey YYPDBKCGELXZPQ-UHFFFAOYSA-N
Molecular Weight 631.939 g/mol
SMILES C1=C(C(=C(C(=N1)C)OC(CCCCCCCCC)=O)COC(CCCCCCCCC)=O)COC(CCCCCCCCC)=O