Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0025336)
Spectrum Details
| MiMe ID: | MMDBc0025336 |
|---|---|
| Compound Name: | Microcolin H |
| Derivative IUPAC Name: | (2S)-N-[(1S,2R)-2-(acetyloxy)-1-{methyl[(2S)-3-methyl-1-[(2S,4S)-2-[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl]-4-[(trimethylsilyl)oxy]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}propyl]-2-[(2R)-N,2-dimethyloctanamido]-4-methylpentanimidic acid |
| Derivative SMILES: | CCCCCC[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O[Si](C)(C)C)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O |
| Derivative InChIKey: | InChIKey=APVPYHMQNDVIMU-RLGVMRQBSA-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: | C38H63N5O9 |
| Molecular Weight (Monoisotopic Mass): | 733.4626 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 | 768 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References