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Thiocyanic acid, 4.alpha.-methyl-5.alpha.-cholestan-3.beta.-yl ester

View entire compound with spectra: 1 NMR, and 2 MS (GC)

Thiocyanic acid, 4.alpha.-methyl-5.alpha.-cholestan-3.beta.-yl ester
SpectraBase Compound ID 35WH7vNfF1
InChI InChI=1S/C29H49NS/c1-19(2)8-7-9-20(3)23-12-13-25-22-10-11-24-21(4)27(31-18-30)15-17-29(24,6)26(22)14-16-28(23,25)5/h19-27H,7-17H2,1-6H3
InChIKey FQOFGTATMUBUFN-UHFFFAOYSA-N
Mol Weight 443.8 g/mol
Molecular Formula C29H49NS
Exact Mass 443.358572 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DNrsXqDoEHD
Name Thiocyanic acid, 4.alpha.-methyl-5.alpha.-cholestan-3.beta.-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 443.358571756 u
Formula C29H49NS
InChI InChI=1S/C29H49NS/c1-19(2)8-7-9-20(3)23-12-13-25-22-10-11-24-21(4)27(31-18-30)15-17-29(24,6)26(22)14-16-28(23,25)5/h19-27H,7-17H2,1-6H3
InChIKey FQOFGTATMUBUFN-UHFFFAOYSA-N
Molecular Weight 443.778 g/mol
SMILES C[C@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@@]([C@@](CCCC(C)C)(C)[H])(CC4)[H])[H])(CC[C@]2([C@](C)([C@](CC1)(SC#N)[H])[H])[H])[H])[H]