Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive (MMDBc0031150)
Spectrum Details
| MiMe ID: | MMDBc0031150 |
|---|---|
| Compound Name: | tetrahydropteroyltri-L-glutamate |
| Derivative IUPAC Name: | (2S)-2-[(4S)-4-carboxy-4-[(4S)-4-carboxy-4-{[4-({[(6S)-4-oxo-2-[(trimethylsilyl)amino]-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}butanamido]butanamido]pentanedioic acid |
| Derivative SMILES: | C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)N2)[NH]1 |
| Derivative InChIKey: | InChIKey=XGZYVKCBTMHOBH-TUFLPTIASA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 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: | C29H37N9O12 |
| Molecular Weight (Monoisotopic Mass): | 703.2562 Da |
| Derivative Type: | TMS_1_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)N2)[NH]1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available