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Daidzein, bis(pentafluoropropionate)

View entire compound with spectra: 1 NMR, and 1 FTIR

Daidzein, bis(pentafluoropropionate)
SpectraBase Compound ID IzS3k2Y8yUS
InChI InChI=1S/C21H8F10O6/c22-18(23,20(26,27)28)16(33)36-10-3-1-9(2-4-10)13-8-35-14-7-11(5-6-12(14)15(13)32)37-17(34)19(24,25)21(29,30)31/h1-8H
InChIKey KCMZVTIJKXOBSC-UHFFFAOYSA-N
Mol Weight 546.27 g/mol
Molecular Formula C21H8F10O6
Exact Mass 546.01612 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FukYNlXmWM0
Name Daidzein, bis(pentafluoropropionate)
Comments Computed using HOSE algorithm
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Exact Mass 546.016119602 u
Formula C21H8F10O6
InChI InChI=1S/C21H8F10O6/c22-18(23,20(26,27)28)16(33)36-10-3-1-9(2-4-10)13-8-35-14-7-11(5-6-12(14)15(13)32)37-17(34)19(24,25)21(29,30)31/h1-8H
InChIKey KCMZVTIJKXOBSC-UHFFFAOYSA-N
Molecular Weight 546.273 g/mol
SMILES C1(=CC=C(C=C1)OC(C(C(F)(F)F)(F)F)=O)C=1C(=O)C2=C(C=C(C=C2)OC(C(C(F)(F)F)(F)F)=O)OC1