Dataset

Anabaenopeptin A

This MassBank record with Accession MSBNK-Eawag-EQ435656 contains the MS2 mass spectrum of Anabaenopeptin A with the InChIkey JWVKNHDSRADFFA-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C44H57N7O10/c1-26(2)37-41(57)46-34(22-17-28-13-18-31(52)19-14-28)42(58)51(4)27(3)38(54)47-35(24-29-10-6-5-7-11-29)39(55)45-23-9-8-12-33(40(56)50-37)48-44(61)49-36(43(59)60)25-30-15-20-32(53)21-16-30/h5-7,10-11,13-16,18-21,26-27,33-37,52-53H,8-9,12,17,22-25H2,1-4H3,(H,45,55)(H,46,57)(H,47,54)(H,50,56)(H,59,60)(H2,48,49,61)
SMILES CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)CC4=CC=CC=C4
InChI Key JWVKNHDSRADFFA-UHFFFAOYSA-N
Molecular Formula C44H57N7O10
Exact Mass 843.417 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-EQ435656
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:36:48.301757
MetadataModified 2025-02-09T09:47:00.268133
MetadataPublished 2020-02-03
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
85137853 PubChem
The data in this table is sourced from UniChem at EBI.