Dataset

GalNAcFucGlcNAcThrNAc-I; LC-ESI-QQ; MS2; CE:15V; [M+H]+

This MassBank record with Accession MSBNK-Fukuyama_Univ-FU000271 contains the MS2 mass spectrum of GalNAcFucGlcNAcThrNAc-I with the InChIkey YUNDIYNGCYJSTC-IFFAFSIISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H47N3O18/c1-9-19(39)23(43)25(49-26-17(30-11(3)37)22(42)20(40)15(7-34)46-26)28(44-9)48-24-18(31-12(4)38)27(47-16(8-35)21(24)41)45-14(6-33)13(5-32)29-10(2)36/h6,9,13-28,32,34-35,39-43H,5,7-8H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)/t9-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27+,28-/m0/s1
SMILES N(C(C(OC(C(O)2)C(OC(C3O)C(NC(C)=O)C(OC(C=O)(C(CO)(NC(C)=O)[H])[H])OC3CO)OC(C)C2O)1)C(O)C(O)C(CO)O1)C(C)=O
InChI Key YUNDIYNGCYJSTC-IFFAFSIISA-N
Molecular Formula C28H47N3O18
Exact Mass 713.285 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fukuyama_Univ-FU000271
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MetadataPublished 2016-01-19
Related Molecule
  • N-[(2R,3R,4R,5R,6R)-2-[(2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-hydroxy-1-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134782667 PubChem
    The data in this table is sourced from UniChem at EBI.