Spectrum Details
MiMe ID:MMDBc0049856
Compound Name:5,6,7,8-Tetrahydromethanopterin
Derivative IUPAC Name:(2S)-2-[({[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S)-2,3,4-trihydroxy-5-(4-{[(1R)-1-[(6S,7S)-2-imino-7-methyl-4-[(trimethylsilyl)oxy]-1,2,5,6,7,8-hexahydropteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic 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)C(=O)O)[C@@H](O)[C@H]3O)C=C1)C(O[Si](C)(C)C)=NC(=N)[NH]2
Derivative InChIKey:InChIKey=CSWLZDNNFODMLZ-RQYOGYMVSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_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:C30H45N6O16P
Molecular Weight (Monoisotopic Mass):776.263 Da
Derivative Type:TMS_1_8
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)C(=O)O)[C@@H](O)[C@H]3O)C=C1)C(O[Si](C)(C)C)=NC(=N)[NH]2)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file751 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available