Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (MMDBc0024911)
Spectrum Details
| MiMe ID: | MMDBc0024911 |
|---|---|
| Compound Name: | Sclerosporide |
| Derivative IUPAC Name: | (1R,2R,3R,4S,5R,6R)-3-hydroxy-2,4-dimethoxy-5,6-bis[(trimethylsilyl)oxy]cyclohexyl (4S,4aR,8aS)-6-methyl-4-(propan-2-yl)-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylate |
| Derivative SMILES: | CO[C@H]1[C@H](O)[C@@H](OC)[C@@H](OC(=O)C2=CC[C@@H](C(C)C)[C@@H]3C=C(C)CC[C@H]23)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=KKJCZASLOANYRE-JTLXGGLASA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 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: | C23H36O7 |
| Molecular Weight (Monoisotopic Mass): | 424.2461 Da |
| Derivative Type: | TMS_2_2 |
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