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Cyclic ester of bis-benzene-1,2-diol bis-pentanedioate

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

Cyclic ester of bis-benzene-1,2-diol bis-pentanedioate
SpectraBase Compound ID 1nf9JSQtBnN
InChI InChI=1S/C22H20O8/c23-19-11-5-13-21(25)29-17-9-3-4-10-18(17)30-22(26)14-6-12-20(24)28-16-8-2-1-7-15(16)27-19/h1-4,7-10H,5-6,11-14H2
InChIKey QSWNBCVMFITTPN-UHFFFAOYSA-N
Mol Weight 412.39 g/mol
Molecular Formula C22H20O8
Exact Mass 412.115818 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4uOLgbFEWiN
Name Cyclic ester of bis-benzene-1,2-diol bis-pentanedioate
Comments Computed using HOSE algorithm
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Exact Mass 412.115817596 u
Formula C22H20O8
InChI InChI=1S/C22H20O8/c23-19-11-5-13-21(25)29-17-9-3-4-10-18(17)30-22(26)14-6-12-20(24)28-16-8-2-1-7-15(16)27-19/h1-4,7-10H,5-6,11-14H2
InChIKey QSWNBCVMFITTPN-UHFFFAOYSA-N
Molecular Weight 412.394 g/mol
SMILES C1(OC2=C(OC(CCCC(OC3=C(OC(CCC1)=O)C=CC=C3)=O)=O)C=CC=C2)=O