Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0001398)
Spectrum Details
| MiMe ID: | MMDBc0001398 |
|---|---|
| Compound Name: | (-)-Ternatin |
| Derivative IUPAC Name: | (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-17,20-dihydroxy-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-8-[(trimethylsilyl)oxy]-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,16,19-triene-2,5,11,14-tetrone |
| Derivative SMILES: | CC[C@H](C)[C@H]1N=C(O)[C@@H]([C@H](O)C(C)C)N=C(O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N=C(O[Si](C)(C)C)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O |
| Derivative InChIKey: | InChIKey=HSALZPNDEQLSNZ-QUEYQCTISA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C37H67N7O8 |
| Molecular Weight (Monoisotopic Mass): | 737.5051 Da |
| Derivative Type: | TMS_1_3 |
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 | 770 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References