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Estrone, 2-methylpropionate
SpectraBase Compound ID G4aTdWN6AkO
InChI InChI=1S/C22H28O3/c1-13(2)21(24)25-15-5-7-16-14(12-15)4-6-18-17(16)10-11-22(3)19(18)8-9-20(22)23/h5,7,12-13,17-19H,4,6,8-11H2,1-3H3/t17-,18-,19+,22+/m1/s1
InChIKey QNUZDQRXFIQUMH-IWQHBPENSA-N
Mol Weight 340.46 g/mol
Molecular Formula C22H28O3
Exact Mass 340.203845 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AW0PxyidJq
Name Estrone, 2-methylpropionate
Comments Computed using HOSE algorithm
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Exact Mass 340.203844759 u
Formula C22H28O3
InChI InChI=1S/C22H28O3/c1-13(2)21(24)25-15-5-7-16-14(12-15)4-6-18-17(16)10-11-22(3)19(18)8-9-20(22)23/h5,7,12-13,17-19H,4,6,8-11H2,1-3H3/t17-,18-,19+,22+/m1/s1
InChIKey QNUZDQRXFIQUMH-IWQHBPENSA-N
Molecular Weight 340.463 g/mol
SMILES C1(=CC=C2C(=C1)CC[C@]1([C@@]3(CCC([C@@]3(C)CC[C@]21[H])=O)[H])[H])OC(C(C)C)=O