Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0019015)
Spectrum Details
| MiMe ID: | MMDBc0019015 |
|---|---|
| Compound Name: | Pestalofone C |
| Derivative IUPAC Name: | (1S,3R,5S,6S,6'Z)-5'-[(1S,3E,5S,6S)-5-hydroxy-1-(3-methylbut-2-en-1-yl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-3'-methyl-1-(3-methylbut-2-en-1-yl)-6'-(2-methylprop-2-en-1-ylidene)-5-[(trimethylsilyl)oxy]-7-oxaspiro[bicyclo[4.1.0]heptane-3,1'-cyclohexan]-3'-en-2-one |
| Derivative SMILES: | C=C(C)/C=C1C(=C2\C[C@H](O)[C@@H]3O[C@]3(CC=C(C)C)C2=O)/C=C(C)C[C@@]/12C[C@H](O[Si](C)(C)C)[C@@H]1O[C@]1(CC=C(C)C)C2=O |
| Derivative InChIKey: | InChIKey=LGBPMEDVCHMIPS-LNKGZMOFSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C32H40O6 |
| Molecular Weight (Monoisotopic Mass): | 520.2825 Da |
| Derivative Type: | TMS_1_1 |
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 | 770 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References