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Allyl cholesteryl ether
SpectraBase Compound ID AJ5PsMvO0dL
InChI InChI=1S/C30H50O/c1-7-19-31-24-15-17-29(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)30(27,6)18-16-28(25)29/h7,11,21-22,24-28H,1,8-10,12-20H2,2-6H3/t22-,24?,25?,26-,27?,28?,29+,30-/m1/s1
InChIKey MPJBYAALTOAQCT-INTZEIPQSA-N
Mol Weight 426.7 g/mol
Molecular Formula C30H50O
Exact Mass 426.386166 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9eCFEcw83Un
Name Allyl cholesteryl ether
Comments Computed using SmartSpectra Model v1.42
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Exact Mass 426.386166229 u
Formula C30H50O
InChI InChI=1S/C30H50O/c1-7-19-31-24-15-17-29(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)30(27,6)18-16-28(25)29/h7,11,21-22,24-28H,1,8-10,12-20H2,2-6H3/t22-,24?,25?,26-,27?,28?,29+,30-/m1/s1
InChIKey MPJBYAALTOAQCT-INTZEIPQSA-N
Molecular Weight 426.729 g/mol
SMILES [C@@]12(C(C3CC=C4[C@@](C3CC2)(CCC(OCC=C)C4)C)CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.935734