Spectrum Details
MiMe ID:MMDBc0019976
Compound Name:3β,4α-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one
Derivative IUPAC Name:(1R,3aR,5aR,6S,7S,9aR,9bR,11aR)-6-hydroxy-1-[(2R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-9a,11a-dimethyl-7-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one
Derivative SMILES:C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4[C@H](O)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)COC
Derivative InChIKey:InChIKey=VXZLSTJCWRCSLL-IJRXSUIGSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive
Splash Key:Not Available
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C29H46O4
Molecular Weight (Monoisotopic Mass):458.3396 Da
Derivative Type:TMS_1_2
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
Document DescriptionDownloadFile Size
Generated list of m/z values for the spectrum (TSV)Download file780 Bytes
mzML formatted file (MZML)Download file4.63 KB
References