Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive (MMDBc0028109)
Spectrum Details
| MiMe ID: | MMDBc0028109 |
|---|---|
| Compound Name: | Aspercryptin A1 |
| Derivative IUPAC Name: | (2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R,3R)-2-{[(2R)-2-amino-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-[(trimethylsilyl)oxy]octylidene]amino}-N-[(2S)-1-hydroxydodecan-2-yl]butanediimidic acid |
| Derivative SMILES: | CCCCCCCCCC[C@@H](CO)N=C(O)[C@H](CC(=N)O)N=C(O[Si](C)(C)C)[C@H](CCCCCC)N=C(O)[C@@H](N=C(O)[C@H](N=C(O)[C@H](N)CO)[C@@H](C)O)[C@@H](C)CC |
| Derivative InChIKey: | InChIKey=CPSNRGKGFHJHKC-MNBMBSHBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 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: | C37H71N7O9 |
| Molecular Weight (Monoisotopic Mass): | 757.5313 Da |
| Derivative Type: | TMS_1_6 |
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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References