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Cardamonin, bis(heptafluorobutyrate)

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Cardamonin, bis(heptafluorobutyrate)
SpectraBase Compound ID GaO9g4t0XUc
InChI InChI=1S/C24H12F14O6/c1-42-14-9-12(43-17(40)19(25,26)21(29,30)23(33,34)35)10-15(16(14)13(39)8-7-11-5-3-2-4-6-11)44-18(41)20(27,28)22(31,32)24(36,37)38/h2-10H,1H3/b8-7+
InChIKey PWMNBEAWHLZKTL-BQYQJAHWSA-N
Mol Weight 662.33 g/mol
Molecular Formula C24H12F14O6
Exact Mass 662.041032 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GrSNDYhoPc8
Name Cardamonin, bis(heptafluorobutyrate)
Comments Computed using HOSE algorithm
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Exact Mass 662.041032382 u
Formula C24H12F14O6
InChI InChI=1S/C24H12F14O6/c1-42-14-9-12(43-17(40)19(25,26)21(29,30)23(33,34)35)10-15(16(14)13(39)8-7-11-5-3-2-4-6-11)44-18(41)20(27,28)22(31,32)24(36,37)38/h2-10H,1H3/b8-7+
InChIKey PWMNBEAWHLZKTL-BQYQJAHWSA-N
Molecular Weight 662.332 g/mol
SMILES C(\C=C\C1=CC=CC=C1)(=O)C1=C(OC)C=C(C=C1OC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F