Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 70eV, Positive (MMDBc0020530)
Spectrum Details
| MiMe ID: | MMDBc0020530 |
|---|---|
| Compound Name: | Chaetoglobosin B |
| Derivative IUPAC Name: | (3S,3aR,6S,6aR,10S,17aS)-6-hydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-1,13,14-tris[(trimethylsilyl)oxy]-3H,3aH,6H,6aH,9H,10H,17H-cyclotrideca[d]isoindol-17-one |
| Derivative SMILES: | CC1=C(C)[C@H]2[C@H](CC3=CNC4=CC=CC=C34)N=C(O[Si](C)(C)C)[C@]23C(=O)/C=C/C(O[Si](C)(C)C)=C(O[Si](C)(C)C)/C(C)=C\[C@@H](C)C/C=C\[C@H]3[C@@H]1O |
| Derivative InChIKey: | InChIKey=ZSXNSSZOSKZKIA-DMTIITEGSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 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_3_7 |
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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References