Dataset

PERACETYLATED GALACTOSYL-(BETA1,4)-N-ACETYLGALACTOSAMINYL-(BETA1,3)-GALACTOSYL-(BETA1,4)-GLUCITOL; CI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP001186 contains the MS mass spectrum of PERACETYLATED GALACTOSYL-(BETA1,4)-N-ACETYLGALACTOSAMINYL-(BETA1,3)-GALACTOSYL-(BETA1,4)-GLUCITOL with the InChIkey GMMJPIMJZQGJRJ-IMUUHPHKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C54H75NO35/c1-21(56)55-41-47(81-32(12)67)44(89-53-50(83-34(14)69)48(82-33(13)68)45(79-30(10)65)39(86-53)19-74-25(5)60)38(18-73-24(4)59)85-52(41)90-49-46(80-31(11)66)40(20-75-26(6)61)87-54(51(49)84-35(15)70)88-43(37(77-28(8)63)17-72-23(3)58)42(78-29(9)64)36(76-27(7)62)16-71-22(2)57/h36-54H,16-20H2,1-15H3,(H,55,56)/t36-,37+,38?,39?,40?,41-,42+,43+,44-,45-,46+,47?,48?,49+,50-,51?,52-,53-,54+/m0/s1
SMILES [H]C(C1(OC(C([H])3OC(C)=O)([H])C(OC(C)=O)([H])C([H])(OC(C([H])(COC(C)=O)OC(C)=O)([H])C([H])(C(OC(C)=O)([H])COC(C)=O)OC(C)=O)OC3([H])COC(C)=O)[H])(NC(C)=O)C(OC(C)=O)([H])C([H])(OC([H])(C(OC(C)=O)([H])2)OC(C([H])(OC(C)=O)C2([H])OC(C)=O)(COC(C)=O)[H])C([H])(O1)COC(C)=O
InChI Key GMMJPIMJZQGJRJ-IMUUHPHKSA-N
Molecular Formula C54H75NO35
Exact Mass 1297.412 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP001186
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • [(3R,5S,6S)-5-acetamido-4-acetyloxy-6-[(3R,4R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentaacetyloxyhexan-3-yl]oxyoxan-4-yl]oxy-3-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    137628391 PubChem
    The data in this table is sourced from UniChem at EBI.