Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (MMDBc0031149)
Spectrum Details
MiMe ID: | MMDBc0031149 |
---|---|
Compound Name: | 5-methyltetrahydropteroyltri-L-glutamate |
Derivative IUPAC Name: | (2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-5-oxo-5-[(trimethylsilyl)oxy]pentanamido]-5-oxo-5-[(trimethylsilyl)oxy]pentanoic acid |
Derivative SMILES: | CN1C2=C(NC[C@@H]1CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O |
Derivative InChIKey: | InChIKey=UDJDSTPUQNMLPI-QORCZRPOSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 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: | C30H39N9O12 |
Molecular Weight (Monoisotopic Mass): | 717.2718 Da |
Derivative Type: | TMS_2_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CN1C2=C(NC[C@@H]1CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=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