Spectrum Details
MiMe ID:MMDBc0003821
Compound Name:Cadystin A
Derivative IUPAC Name:(2S)-2-{[(2R)-2-{[(4S)-4-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-4-{[(2R)-1-[(carboxymethyl)imino]-3-sulfanyl-1-[(trimethylsilyl)oxy]propan-2-yl]-C-hydroxycarbonimidoyl}butanoic acid
Derivative SMILES:C[Si](C)(C)OC(=NCC(=O)O)[C@H](CS)N=C(O)CC[C@H](N=C(O)[C@H](CS)N=C(O)CC[C@H](N=C(O)[C@H](CS)N=C(O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O
Derivative InChIKey:InChIKey=PLIFFQYWOVXZAB-DYKIIFRCSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 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:C26H41N7O14S3
Molecular Weight (Monoisotopic Mass):771.1874 Da
Derivative Type:TMS_1_6
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
Document DescriptionDownloadFile Size
Generated list of m/z values for the spectrum (TSV)Download file777 Bytes
mzML formatted file (MZML)Download file4.63 KB
References