Dataset

Verruculogen; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000753 contains the MS2 mass spectrum of Verruculogen with the InChIkey LRXYHMMJJCTUMY-GWXUGYLUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1
SMILES CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C
InChI Key LRXYHMMJJCTUMY-GWXUGYLUSA-N
Molecular Formula C27H33N3O7
Exact Mass 511.232 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-AAFC-AC000753
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:72765 chebi
    8H5 rcsb_pdb
    CHEMBL551369 chembl
    13887805 pubchem
    PD018668 probes_and_drugs
    RISDIH CCDC
    Molport-003-959-926 molport
    The data in this table is sourced from UniChem at EBI.