Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0019498)
Spectrum Details
| MiMe ID: | MMDBc0019498 |
|---|---|
| Compound Name: | Andrastin D |
| Derivative IUPAC Name: | methyl (3aR,3bS,5aS,9aR,9bS,11aR)-2,3b,6,6,9a,11,11a-heptamethyl-3,7-dioxo-1-[(trimethylsilyl)oxy]-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,11aH-cyclopenta[a]phenanthrene-3a-carboxylate |
| Derivative SMILES: | COC(=O)[C@@]12C(=O)C(C)=C(O[Si](C)(C)C)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)C(=O)CC[C@]21C |
| Derivative InChIKey: | InChIKey=WYANPFXIIHVQTH-OUTBFUNCSA-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: | C26H36O5 |
| Molecular Weight (Monoisotopic Mass): | 428.2563 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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References