Dataset

Chaetoglobosin A; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000081 contains the MS2 mass spectrum of Chaetoglobosin A with the InChIkey OUMWCYMRLMEZJH-VOXRAUTJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
SMILES C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
InChI Key OUMWCYMRLMEZJH-VOXRAUTJSA-N
Molecular Formula C32H36N2O5
Exact Mass 528.262 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-AC000081
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL472850 ChEMBL
    HY-N6744 MedChemExpress
    MTBLC68798 Metabolights
    68798 ChEBI
    MCULE-3611836443 Mcule
    LMPK11000003 LipidMaps
    CTOGBS CCDC
    15831130 PubChem: Thomson Pharma
    6438437 PubChem
    10479331 eMolecules
    DTXSID20891790 EPA CompTox Dashboard
    ZINC000100064774 ZINC
    SCHEMBL33582 SureChEMBL
    20172192 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.