Dataset

Aerucyclamide A; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ436301 contains the MS2 mass spectrum of Aerucyclamide A with the InChIkey VJFRQMMMXJJUSM-VZGZUROSSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H34N6O4S2/c1-6-11(3)17-23-30-19(13(5)34-23)22(33)25-8-16-26-14(9-35-16)20(31)29-18(12(4)7-2)24-27-15(10-36-24)21(32)28-17/h9,11-13,15,17-19H,6-8,10H2,1-5H3,(H,25,33)(H,28,32)(H,29,31)/t11-,12-,13+,15+,17-,18+,19-/m0/s1
SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H]2CSC(=N2)[C@H](NC(=O)c3csc(CNC(=O)[C@H]4N=C1O[C@@H]4C)n3)[C@@H](C)CC
InChI Key VJFRQMMMXJJUSM-VZGZUROSSA-N
Molecular Formula C24H34N6O4S2
Exact Mass 534.208 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-EQ436301
Version
Author
Maintainer
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MetadataPublished 2020-02-03
Related Molecule
  • (1S,4S,7R,8S,18R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:184019 chebi
    CHEMBL479808 chembl
    29884876 surechembl
    24970830 pubchem
    The data in this table is sourced from UniChem at EBI.