Spectrum Details
MiMe ID:MMDBc0011235
Compound Name:Solanioic acid
Derivative IUPAC Name:(1R,5R)-2-[(2R,5S,7aS)-3-formyl-7a-methyl-5-[(trimethylsilyl)oxy]-1-{[(trimethylsilyl)oxy]methylidene}-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl]-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopent-2-ene-1-carboxylic acid
Derivative SMILES:CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC=C([C@@H]2C(=CO[Si](C)(C)C)[C@@]3(C)CC[C@H](O[Si](C)(C)C)CC3=C2C=O)[C@]1(C)C(=O)O
Derivative InChIKey:InChIKey=QKKAZFOMXGZGKS-JBUUDJJESA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_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:C28H40O5
Molecular Weight (Monoisotopic Mass):456.2876 Da
Derivative Type:TMS_2_2
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
Document DescriptionDownloadFile Size
Generated list of m/z values for the spectrum (TSV)Download file774 Bytes
mzML formatted file (MZML)Download file4.63 KB
References