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Stigmastanol, trifluoroacetate

View entire compound with spectra: 1 NMR

Stigmastanol, trifluoroacetate
SpectraBase Compound ID IhUO4rMCbr0
InChI InChI=1S/C31H51F3O2/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(36-28(35)31(32,33)34)14-16-29(22,5)27(24)15-17-30(25,26)6/h19-27H,7-18H2,1-6H3
InChIKey HKNPYAORIMYFPH-UHFFFAOYSA-N
Mol Weight 512.7 g/mol
Molecular Formula C31H51F3O2
Exact Mass 512.384115 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8xodlb115FX
Name Stigmastanol, trifluoroacetate
Comments Computed using HOSE algorithm
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Exact Mass 512.384115369 u
Formula C31H51F3O2
InChI InChI=1S/C31H51F3O2/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(36-28(35)31(32,33)34)14-16-29(22,5)27(24)15-17-30(25,26)6/h19-27H,7-18H2,1-6H3
InChIKey HKNPYAORIMYFPH-UHFFFAOYSA-N
Molecular Weight 512.742 g/mol
SMILES C1CC2(C(CC1OC(C(F)(F)F)=O)CCC1C2CCC2(C1CCC2C(CCC(CC)C(C)C)C)C)C