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26-Hydroxycholesterol diacetate
SpectraBase Compound ID KvqwVxWg0sk
InChI InChI=1S/C31H50O4/c1-20(19-34-22(3)32)8-7-9-21(2)27-12-13-28-26-11-10-24-18-25(35-23(4)33)14-16-30(24,5)29(26)15-17-31(27,28)6/h10,20-21,25-29H,7-9,11-19H2,1-6H3/t20?,21-,25+,26+,27-,28+,29+,30+,31-/m1/s1
InChIKey BHIIFKXBBYKZCA-AFJNEFTNSA-N
Mol Weight 486.7 g/mol
Molecular Formula C31H50O4
Exact Mass 486.37091 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID G3BUZgVxQMe
Name 26-Hydroxycholesterol diacetate
Comments Computed using SmartSpectra Model v1.42
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Exact Mass 486.370910086 u
Formula C31H50O4
InChI InChI=1S/C31H50O4/c1-20(19-34-22(3)32)8-7-9-21(2)27-12-13-28-26-11-10-24-18-25(35-23(4)33)14-16-30(24,5)29(26)15-17-31(27,28)6/h10,20-21,25-29H,7-9,11-19H2,1-6H3/t20?,21-,25+,26+,27-,28+,29+,30+,31-/m1/s1
InChIKey BHIIFKXBBYKZCA-AFJNEFTNSA-N
Molecular Weight 486.737 g/mol
SMILES [C@]1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(COC(=O)C)C)(C)[H])[H])[H])C)[H])[H])C)(OC(C)=O)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.951673