Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive (MMDBc0031150)
Spectrum Details
| MiMe ID: | MMDBc0031150 |
|---|---|
| Compound Name: | tetrahydropteroyltri-L-glutamate |
| Derivative IUPAC Name: | (2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6R)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}(trimethylsilyl)amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]-5-oxo-5-[(trimethylsilyl)oxy]pentanoic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(N(C[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)C(=O)O |
| Derivative InChIKey: | InChIKey=HJGAPPSYOCFWHD-KAMZKSLDSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 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_2_8 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(N(C[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)C(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available