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
    72765 ChEBI
    PD018668 ProbesDrugs
    8H5 PDBe
    13887805 PubChem
    72765 Rhea
    CHEMBL551369 ChEMBL
    DTXSID30894030 EPA CompTox Dashboard
    MTBLC72765 Metabolights
    CB0294003 ChemicalBook
    20172624 NMRShiftDB
    J228.044B Nikkaji
    J1.270.297C Nikkaji
    RISDIH CCDC
    ZINC000085564414 ZINC
    The data in this table is sourced from UniChem at EBI.