Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive (MMDBc0023047)
Spectrum Details
| MiMe ID: | MMDBc0023047 |
|---|---|
| Compound Name: | Penochalasin J |
| Derivative IUPAC Name: | (3S,3aR,4S,6aS,10S,17aS)-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-1,17-bis[(trimethylsilyl)oxy]-3H,3aH,4H,6aH,9H,10H,13H,14H,15H-cyclotrideca[d]isoindol-14-one |
| Derivative SMILES: | CC1=C[C@@H](C)C/C=C\[C@H]2C=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[Si](C)(C)C)=CCC(=O)C1 |
| Derivative InChIKey: | InChIKey=LYDXBTCMLJISIQ-LZFDIKEISA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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: | C32H38N2O3 |
| Molecular Weight (Monoisotopic Mass): | 498.2882 Da |
| Derivative Type: | TMS_2_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 | 767 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References