Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0015335)
Spectrum Details
| MiMe ID: | MMDBc0015335 |
|---|---|
| Compound Name: | Anhydroisocochlioquinone A |
| Derivative IUPAC Name: | (2S,3R,4S)-2-[(2R,4aR,10aR,12aR)-4a,10a-dimethyl-6,9-dioxo-2-{2-[(trimethylsilyl)oxy]propan-2-yl}-2,3,4,4a,6,9,10a,11,12,12a-decahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate |
| Derivative SMILES: | CC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O[Si](C)(C)C)CC[C@]4(C)C3=C2)C1=O |
| Derivative InChIKey: | InChIKey=DYPAAOJRUMMEOK-PPUUOMECSA-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: | C30H42O7 |
| Molecular Weight (Monoisotopic Mass): | 514.2931 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 | 772 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References