Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0003782)
Spectrum Details
| MiMe ID: | MMDBc0003782 |
|---|---|
| Compound Name: | Pileotin A |
| Derivative IUPAC Name: | (2'R,3R,4'aR,10'aR,11'S,12'aS)-2'-hydroxy-4'a,10'a-dimethyl-2'-(prop-1-en-2-yl)-8'-(pyridin-3-yl)-11'-[(trimethylsilyl)oxy]-3',4',4'a,6',10'a,11',12',12'a-octahydro-2'H-7',10'-dioxaspiro[oxane-3,1'-tetraphene]-6,6'-dione |
| Derivative SMILES: | C=C(C)[C@]1(O)CC[C@@]2(C)C3=CC4=C(C=C(C5=CC=CN=C5)OC4=O)O[C@@]3(C)[C@@H](O[Si](C)(C)C)C[C@@H]2[C@@]12CCC(=O)OC2 |
| Derivative InChIKey: | InChIKey=DWEQZFRZZXLUDT-XORVQSSCSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_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: | C30H33NO7 |
| Molecular Weight (Monoisotopic Mass): | 519.2257 Da |
| Derivative Type: | TMS_1_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 | 780 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References