Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive (MMDBc0049856)
Spectrum Details
| MiMe ID: | MMDBc0049856 |
|---|---|
| Compound Name: | 5,6,7,8-Tetrahydromethanopterin |
| Derivative IUPAC Name: | (2S)-5-[(tert-butyldimethylsilyl)oxy]-2-[({[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S)-2,3,4-trihydroxy-5-(4-{[(1R)-1-[(6S,7S)-4-hydroxy-2-imino-7-methyl-1,2,5,6,7,8-hexahydropteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-oxopentanoic acid |
| Derivative SMILES: | C[C@@H]1NC2=C(N[C@H]1[C@@H](C)NC1=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)[C@H]3O)C=C1)C(O)=NC(=N)[NH]2 |
| Derivative InChIKey: | InChIKey=CEQDQCFZNWAMIL-NXTDBZSVSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 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: | C30H45N6O16P |
| Molecular Weight (Monoisotopic Mass): | 776.263 Da |
| Derivative Type: | TBDMS_1_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@@H]1NC2=C(N[C@H]1[C@@H](C)NC1=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](O)[C@H]3O)C=C1)C(O)=NC(=N)[NH]2)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available