Predicted GC-MS Spectrum - GC-MS (TMS_3_11) - 70eV, Positive (MMDBc0014050)
Spectrum Details
| MiMe ID: | MMDBc0014050 |
|---|---|
| Compound Name: | Chaetoglobosin R |
| Derivative IUPAC Name: | (3S,3aR,4S,5S,6S,6aR,10S,13R,17aS)-6-hydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-1,5,13-tris[(trimethylsilyl)oxy]-3H,3aH,4H,5H,6H,6aH,9H,10H,13H,14H,17H-cyclotrideca[d]isoindole-14,17-dione |
| Derivative SMILES: | C/C1=C/[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@@](C)(O[Si](C)(C)C)[C@@H](C)[C@H]3[C@H](CC4=CNC5=CC=CC=C45)N=C(O[Si](C)(C)C)[C@@]23C(=O)C=CC(=O)[C@@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=CNHZUAFVHTWUOV-MQYBAQDKSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_11) - 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: | C32H38N2O6 |
| Molecular Weight (Monoisotopic Mass): | 546.273 Da |
| Derivative Type: | TMS_3_11 |
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 | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References