Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive (MMDBc0009716)
Spectrum Details
| MiMe ID: | MMDBc0009716 |
|---|---|
| Compound Name: | Cotteslosin B |
| Derivative IUPAC Name: | (3S,6S,9S,12S,17aS)-6-[(2S)-butan-2-yl]-1,4,10-trihydroxy-8-methyl-3-(propan-2-yl)-9,12-bis({4-[(trimethylsilyl)oxy]phenyl}methyl)-3H,6H,7H,8H,9H,12H,13H,15H,16H,17H,17aH-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-7,13-dione |
| Derivative SMILES: | CC[C@H](C)[C@@H]1N=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O[Si](C)(C)C)C=C2)N=C(O)[C@H](CC2=CC=C(O[Si](C)(C)C)C=C2)N(C)C1=O |
| Derivative InChIKey: | InChIKey=IYKDVGOYHZCPEC-RQNOWEOFSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 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: | C35H47N5O7 |
| Molecular Weight (Monoisotopic Mass): | 649.3475 Da |
| Derivative Type: | TMS_2_9 |
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 | 771 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References