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Cholesterol, pentafluoropropionate

View entire compound with spectra: 1 NMR

Cholesterol, pentafluoropropionate
SpectraBase Compound ID 529KdCrLOOV
InChI InChI=1S/C30H45F5O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(37-26(36)29(31,32)30(33,34)35)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3
InChIKey BBOBVTCCIPFEPH-UHFFFAOYSA-N
Mol Weight 532.7 g/mol
Molecular Formula C30H45F5O2
Exact Mass 532.333972 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID XFcMXS7qIM
Name Cholesterol, pentafluoropropionate
Comments Computed using HOSE algorithm
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Exact Mass 532.333971502 u
Formula C30H45F5O2
InChI InChI=1S/C30H45F5O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(37-26(36)29(31,32)30(33,34)35)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3
InChIKey BBOBVTCCIPFEPH-UHFFFAOYSA-N
Molecular Weight 532.680 g/mol
SMILES C12(C(C3C(C4(C(CC(CC4)OC(C(C(F)(F)F)(F)F)=O)=CC3)C)CC1)CCC2C(CCCC(C)C)C)C