Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 70eV, Positive (MMDBc0005715)
Spectrum Details
| MiMe ID: | MMDBc0005715 |
|---|---|
| Compound Name: | Pestalofone E |
| Derivative IUPAC Name: | methyl 3-methoxy-6-methyl-9-oxo-5-{2-oxo-2-[(1R,2R,3R,5S,6S)-2,3,5-trihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl}-8-[(trimethylsilyl)oxy]-7-{2-[(trimethylsilyl)oxy]prop-1-en-1-yl}-9H-xanthene-1-carboxylate |
| Derivative SMILES: | COC(=O)C1=CC(OC)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C(C=C(C)O[Si](C)(C)C)=C(C)C(CC(=O)[C@@]3(O)C[C@H](O)[C@@H]4O[C@]4(CC=C(C)C)[C@@H]3O)=C1O2 |
| Derivative InChIKey: | InChIKey=KGVSAXFBASXMLU-RXLNNQOJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 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: | C33H36O12 |
| Molecular Weight (Monoisotopic Mass): | 624.2207 Da |
| Derivative Type: | TMS_2_17 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 769 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References