Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive (MMDBc0033123)
Spectrum Details
| MiMe ID: | MMDBc0033123 |
|---|---|
| Compound Name: | ergosteryl 3-beta-D-glucoside |
| Derivative IUPAC Name: | {[(2R,3R,4S,5R,6R)-6-{[(1R,3aR,7S,9aR,9bS,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris[(trimethylsilyl)oxy]oxan-2-yl]methoxy}trimethylsilane |
| Derivative SMILES: | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C |
| Derivative InChIKey: | InChIKey=LVIGKYAJQBBHDG-GKDNYVPESA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_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: | C34H54O6 |
| Molecular Weight (Monoisotopic Mass): | 558.392 Da |
| Derivative Type: | TMS_4_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