Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0009478)
Spectrum Details
| MiMe ID: | MMDBc0009478 |
|---|---|
| Compound Name: | Chloropestolide B |
| Derivative IUPAC Name: | methyl (1'S,2R,4'R,8'S)-4'-chloro-8'-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-5'-methoxy-7,8'-dimethyl-3',4-dioxo-5-[(trimethylsilyl)oxy]-4H-spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octan]-5'-ene-1'-carboxylate |
| Derivative SMILES: | COC(=O)[C@@]12C=C(OC)[C@@](Cl)(C(=O)[C@]13OC(=O)C1=C(C=C(C)C=C1O[Si](C)(C)C)O3)[C@](C)(C=C=C1C[C@H](O)[C@@H]3O[C@]3(CC=C(C)C)[C@@H]1O)C2 |
| Derivative InChIKey: | InChIKey=SMLDPLBELRAIFR-WNOBNBGDSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_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: | C33H35ClO11 |
| Molecular Weight (Monoisotopic Mass): | 642.1868 Da |
| Derivative Type: | TMS_1_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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References