Predicted GC-MS Spectrum - GC-MS (TMS_2_30) - 70eV, Positive (MMDBc0009017)
Spectrum Details
| MiMe ID: | MMDBc0009017 |
|---|---|
| Compound Name: | COB1 |
| Derivative IUPAC Name: | (2S)-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-3-methyl-2-[(trimethylsilyl)amino]butylidene]amino}propylidene]amino}-3-methyl-1-[(trimethylsilyl)oxy]butylidene]amino}-4-methylpentylidene]amino}-3-methylbutylidene]amino}-4-methylpentylidene]amino}ethylidene)amino]propanoic acid |
| Derivative SMILES: | CC(C)C[C@H](N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N=C(O[Si](C)(C)C)[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H](N[Si](C)(C)C)C(C)C)C(C)C)C(C)C)C(O)=NCC(O)=N[C@@H](C)C(=O)O |
| Derivative InChIKey: | InChIKey=KNKAVLMJAWIKAI-JJEFNOPDSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_30) - 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: | C35H64N8O9 |
| Molecular Weight (Monoisotopic Mass): | 740.4796 Da |
| Derivative Type: | TMS_2_30 |
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 | 780 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References