Dataset

Anabaenopeptin B; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ436153 contains the MS2 mass spectrum of Anabaenopeptin B with the InChIkey ZDOVFDLIJJGVQM-APNXPRSCSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17,20-23H2,1-4H3,(H,44,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H4,42,43,45)(H2,48,49,60)/t25-,29+,30-,31-,32-,33-/m0/s1
SMILES CC(C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc3ccc(O)cc3)NC1=O)NC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
InChI Key ZDOVFDLIJJGVQM-APNXPRSCSA-N
Molecular Formula C41H60N10O9
Exact Mass 836.455 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-Eawag-EQ436153
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Maintainer
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MetadataPublished 2020-02-03
Related Molecule
  • (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL368684 ChEMBL
    J816.647A Nikkaji
    50089688 BindingDB
    70012924 NMRShiftDB
    10418061 PubChem
    15435729 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.