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Estrone, heptafluorobutyrate

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

Estrone, heptafluorobutyrate
SpectraBase Compound ID C7Ic3rsNYIs
InChI InChI=1S/C22H21F7O3/c1-19-9-8-14-13-5-3-12(32-18(31)20(23,24)21(25,26)22(27,28)29)10-11(13)2-4-15(14)16(19)6-7-17(19)30/h3,5,10,14-16H,2,4,6-9H2,1H3
InChIKey VPKYJRGMBQKKDH-UHFFFAOYSA-N
Mol Weight 466.4 g/mol
Molecular Formula C22H21F7O3
Exact Mass 466.137892 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FT78ohUh2uY
Name Estrone, heptafluorobutyrate
Comments Computed using HOSE algorithm
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Exact Mass 466.137891674 u
Formula C22H21F7O3
InChI InChI=1S/C22H21F7O3/c1-19-9-8-14-13-5-3-12(32-18(31)20(23,24)21(25,26)22(27,28)29)10-11(13)2-4-15(14)16(19)6-7-17(19)30/h3,5,10,14-16H,2,4,6-9H2,1H3
InChIKey VPKYJRGMBQKKDH-UHFFFAOYSA-N
Molecular Weight 466.396 g/mol
SMILES CC12C(C3C(CC2)C2=C(CC3)C=C(C=C2)OC(C(C(C(F)(F)F)(F)F)(F)F)=O)CCC1=O