Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB000288)
Spectrum Details
| CDB ID: | CDB000288 |
|---|---|
| Compound Name: | Stigmasta-5,22-dien-3β-ol-7-one |
| Derivative IUPAC Name: | (1R,3aR,3bR,7S,9aR,9bS,11aR)-1-[(2R,3Z,5R)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-7-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one |
| Derivative SMILES: | CC[C@@H](/C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
| Derivative InChIKey: | InChIKey=DNJNKKXPJXFTKE-DAFLPDKISA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 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: | C32H54O2Si |
| Molecular Weight (Monoisotopic Mass): | 498.389 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC[C@@H](/C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available