Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive (MMDBc0006729)
Spectrum Details
| MiMe ID: | MMDBc0006729 |
|---|---|
| Compound Name: | Chaetoglobosin D |
| Derivative IUPAC Name: | (3S,3aR,4S,6S,6aR,10S,17aS)-3-[(1H-indol-3-yl)methyl]-4,10,12-trimethyl-5-methylidene-1,6,13,14-tetrakis[(trimethylsilyl)oxy]-3H,3aH,4H,5H,6H,6aH,9H,10H,17H-cyclotrideca[d]isoindol-17-one |
| Derivative SMILES: | C=C1[C@@H](O[Si](C)(C)C)[C@@H]2/C=C/C[C@H](C)/C=C(/C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=CC(=O)[C@]23C(O[Si](C)(C)C)=N[C@@H](CC2=CNC4=CC=CC=C24)[C@@H]3[C@@H]1C |
| Derivative InChIKey: | InChIKey=YSRONBLWNDGIGA-ZPSKKHQFSA-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: | C32H36N2O5 |
| Molecular Weight (Monoisotopic Mass): | 528.2624 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 | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References