Predicted GC-MS Spectrum - GC-MS (TMS_3_5) - 70eV, Positive (MMDBc0012831)
Spectrum Details
| MiMe ID: | MMDBc0012831 |
|---|---|
| Compound Name: | Sch 210971 |
| Derivative IUPAC Name: | trimethylsilyl (2S)-3-[(3Z)-3-{[(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl][(trimethylsilyl)oxy]methylidene}-2-hydroxy-4-[(trimethylsilyl)oxy]-3H-pyrrol-5-yl]-2-hydroxy-2-methylpropanoate |
| Derivative SMILES: | C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1/C(O[Si](C)(C)C)=C1/C(O)=NC(C[C@](C)(O)C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=HTYAFIJASODSTE-PQQQMVTJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_5) - 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: | C25H35NO6 |
| Molecular Weight (Monoisotopic Mass): | 445.2464 Da |
| Derivative Type: | TMS_3_5 |
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 | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References