Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0008524)
Spectrum Details
| MiMe ID: | MMDBc0008524 |
|---|---|
| Compound Name: | Pestalofone D |
| Derivative IUPAC Name: | methyl 2-[(2S)-2-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-6-hydroxy-2,4-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]-5-methoxy-3-[(trimethylsilyl)oxy]benzoate |
| Derivative SMILES: | COC(=O)C1=CC(OC)=CC(O[Si](C)(C)C)=C1C(=O)C1=C(O)C=C(C)C2=C1O[C@](C)(C=C=C1C[C@H](O)[C@@H]3O[C@]3(CC=C(C)C)[C@@H]1O)C2 |
| Derivative InChIKey: | InChIKey=TXWUSFQLTIPSTR-QSNSQWHVSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C33H36O10 |
| Molecular Weight (Monoisotopic Mass): | 592.2308 Da |
| Derivative Type: | TMS_1_3 |
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