Predicted GC-MS Spectrum - GC-MS (TMS_4_3) - 70eV, Positive (MMDBc0055777)
Spectrum Details
| MiMe ID: | MMDBc0055777 |
|---|---|
| Compound Name: | betaenone B |
| Derivative IUPAC Name: | 3-[(1R,2R,3S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-1,3,6,8-tetramethyl-3,4,6-tris[(trimethylsilyl)oxy]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[(trimethylsilyl)oxy]prop-2-en-1-ol |
| Derivative SMILES: | CC[C@@H](C)[C@H]1[C@](C)(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C[C@](C)(O[Si](C)(C)C)C[C@@H](C)[C@@H]2[C@@]1(C)C(=CCO)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=WHYWICQRFQPDRR-YVYFOUTHSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_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: | C21H36O5 |
| Molecular Weight (Monoisotopic Mass): | 368.2563 Da |
| Derivative Type: | TMS_4_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 | 779 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References