Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0017045)
Spectrum Details
| MiMe ID: | MMDBc0017045 |
|---|---|
| Compound Name: | Brevianamide S |
| Derivative IUPAC Name: | (3Z)-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-8-[(3Z)-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-1,4-dioxo-1H,2H,3H,4H,6H,7H-pyrrolo[1,2-a]pyrazin-8-yl]-2-(trimethylsilyl)-1H,2H,3H,4H,6H,7H-pyrrolo[1,2-a]pyrazine-1,4-dione |
| Derivative SMILES: | C=CC(C)(C)C1=C(/C=C2\NC(=O)C3=C(C4=C5C(=O)N([Si](C)(C)C)/C(=C\C6=C(C(C)(C)C=C)NC7=CC=CC=C67)C(=O)N5CC4)CCN3C2=O)C2=CC=CC=C2N1 |
| Derivative InChIKey: | InChIKey=YFLDWWDSJBLNNX-XMQRHNBDSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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: | C42H40N6O4 |
| Molecular Weight (Monoisotopic Mass): | 692.3111 Da |
| Derivative Type: | TMS_1_2 |
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 | 778 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References