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1-[4-[2-(7-Methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-3-methylbutane-2,3-diol, 2me derivative
SpectraBase Compound ID 6eJjQhtEAao
InChI InChI=1S/C23H30O6/c1-23(2,26-5)21(25-4)14-27-18-10-8-16(9-11-18)6-7-17-12-19(24-3)22-20(13-17)28-15-29-22/h8-13,21H,6-7,14-15H2,1-5H3
InChIKey LXHFWEHZJPNVET-UHFFFAOYSA-N
Mol Weight 402.49 g/mol
Molecular Formula C23H30O6
Exact Mass 402.204239 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GefKg6ZsrpC
Name 1-[4-[2-(7-Methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-3-methylbutane-2,3-diol, 2me derivative
Comments Computed using HOSE algorithm
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Exact Mass 402.204238680 u
Formula C23H30O6
InChI InChI=1S/C23H30O6/c1-23(2,26-5)21(25-4)14-27-18-10-8-16(9-11-18)6-7-17-12-19(24-3)22-20(13-17)28-15-29-22/h8-13,21H,6-7,14-15H2,1-5H3
InChIKey LXHFWEHZJPNVET-UHFFFAOYSA-N
Molecular Weight 402.487 g/mol
SMILES C(COC1=CC=C(CCC2=CC(OC)=C3OCOC3=C2)C=C1)(C(C)(OC)C)OC