Spectrum Details
MiMe ID:MMDBc0029944
Compound Name:(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene
Derivative IUPAC Name:(2R)-2-{[(4S)-4-amino-1,5-bis[(tert-butyldimethylsilyl)oxy]-5-oxopentylidene]amino}-N-{2-[(tert-butyldimethylsilyl)oxy]-2-oxoethyl}-3-{[(1R,2R)-2-hydroxy-1,2-dihydronaphthalen-1-yl]sulfanyl}propanimidic acid
Derivative SMILES:CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@@H]1C2=CC=CC=C2C=C[C@H]1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
Derivative InChIKey:InChIKey=DJAYBUWLJFCKDG-HBRHGHBMSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_3_3) - 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:C20H25N3O7S
Molecular Weight (Monoisotopic Mass):451.1413 Da
Derivative Type:TBDMS_3_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)[C@H](CS[C@@H]1C2=CC=CC=C2C=C[C@H]1O)N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file756 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available