Predicted GC-MS Spectrum - GC-MS (TMS_6_40) - 70eV, Positive (MMDBc0031619)
Spectrum Details
| MiMe ID: | MMDBc0031619 |
|---|---|
| Compound Name: | L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine |
| Derivative IUPAC Name: | 5-{[6-({2-amino-1-[(trimethylsilyl)oxy]propylidene}amino)-1,7-dioxo-1,7-bis[(trimethylsilyl)oxy]heptan-2-yl]imino}-2-({2-[bis(trimethylsilyl)amino]-1-hydroxypropylidene}amino)-5-[(trimethylsilyl)oxy]pentanoic acid |
| Derivative SMILES: | CC(N)C(=NC(CCCC(N=C(CCC(N=C(O)C(C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=XCFJQAYYJCDBQX-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_6_40) - 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: | C18H31N5O9 |
| Molecular Weight (Monoisotopic Mass): | 461.2122 Da |
| Derivative Type: | TMS_6_40 |
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 | 771 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References