Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive (MMDBc0049857)
Spectrum Details
| MiMe ID: | MMDBc0049857 |
|---|---|
| Compound Name: | 5,10-Methylenetetrahydromethanopterin |
| Derivative IUPAC Name: | (2S)-2-[({[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-{4-[(6S,6aR,7R)-1-hydroxy-3-imino-6,7-dimethyl-3H,4H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}[(trimethylsilyl)oxy]phosphoryl)oxy]pentanedioic acid |
| Derivative SMILES: | C[C@@H]1NC2=C(C(O)=NC(=N)[NH]2)N2CN(C3=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)(O[C@@H](CCC(=O)O)C(=O)O)O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)[C@H](C)[C@@H]12 |
| Derivative InChIKey: | InChIKey=WCLDZUILLPJMPQ-CNJMWWHSSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 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: | C31H45N6O16P |
| Molecular Weight (Monoisotopic Mass): | 788.263 Da |
| Derivative Type: | TMS_1_9 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@@H]1NC2=C(C(O)=NC(=N)[NH]2)N2CN(C3=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)(O[C@@H](CCC(=O)O)C(=O)O)O[Si](C)(C)C)[C@@H](O)[C@H]4O)C=C3)[C@H](C)[C@@H]12)
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