Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive (MMDBc0024552)
Spectrum Details
| MiMe ID: | MMDBc0024552 |
|---|---|
| Compound Name: | Ferrichrome |
| Derivative IUPAC Name: | N-hydroxy-N-{3-[(2S,5S,17S)-6,9,12-trihydroxy-5-[3-(N-hydroxyacetamido)propyl]-17-[3-(N-hydroxyformamido)propyl]-3,15,18-tris[(trimethylsilyl)oxy]-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}acetamide |
| Derivative SMILES: | CC(=O)N(O)CCC[C@@H]1N=C(O[Si](C)(C)C)[C@H](CCCN(O)C(C)=O)N=C(O[Si](C)(C)C)[C@H](CCCN(O)C=O)N=C(O[Si](C)(C)C)CN=C(O)CN=C(O)CN=C1O |
| Derivative InChIKey: | InChIKey=GXYUINTVFSYAON-AWCRTANDSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 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: | C26H43N9O12 |
| Molecular Weight (Monoisotopic Mass): | 673.3031 Da |
| Derivative Type: | TMS_3_1 |
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 | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References