Dataset

Anthranoyllycoctonine

This MassBank record with Accession MSBNK-RIKEN-PR300883 contains the MS2 mass spectrum of Anthranoyllycoctonine with the InChIkey NNDHDYDFEDRMGH-CAEIVAEBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1
SMILES CCN1C[C@]2(COC(=O)C3=CC=CC=C3N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14
InChI Key NNDHDYDFEDRMGH-CAEIVAEBSA-N
Molecular Formula C32H46N2O8
Exact Mass 586.726 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300883
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:44:03.118547
MetadataModified 2024-01-11T20:44:03.295895
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL451362 ChEMBL
C08659 KEGG Ligand
26416105 eMolecules
2759 ChEBI
22413-78-1 ACToR
441708 PubChem
The data in this table is sourced from UniChem at EBI.