Predicted GC-MS Spectrum - GC-MS (TMS_3_17) - 70eV, Positive (MMDBc0026569)
Spectrum Details
| MiMe ID: | MMDBc0026569 |
|---|---|
| Compound Name: | Fumihopaside B |
| Derivative IUPAC Name: | trimethylsilyl 2-[(3S,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bS)-9-hydroxy-8-({[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[(trimethylsilyl)oxy]oxan-2-yl]oxy}methyl)-5a,5b,8,11a,13b-pentamethyl-icosahydro-1H-cyclopenta[a]chrysen-3-yl]prop-2-enoate |
| Derivative SMILES: | C=C(C(=O)O[Si](C)(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)[C@](C)(CO[C@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H]3CC[C@]21C |
| Derivative InChIKey: | InChIKey=RVOAMAULXRPHOO-FIIZGZQTSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_17) - 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: | C36H58O9 |
| Molecular Weight (Monoisotopic Mass): | 634.4081 Da |
| Derivative Type: | TMS_3_17 |
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 | 783 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References