Dataset

Ergocorninine

This MassBank record with Accession MSBNK-AAFC-AC000302 contains the MS2 mass spectrum of Ergocorninine with the InChIkey UJYGDMFEEDNVBF-OGGGUQDZSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
SMILES CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI Key UJYGDMFEEDNVBF-OGGGUQDZSA-N
Molecular Formula C31H39N5O5
Exact Mass 561.295 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-AC000302
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:23:47.580749
MetadataModified 2024-01-11T09:23:47.725223
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
7W36B25464 FDA SRS
73453 PubChem
15335056 PubChem: Thomson Pharma
LSM-2437 LINCS
MTBLC4820 Metabolights
4820 ChEBI
CHEMBL1385840 ChEMBL
C09162 KEGG Ligand
60061167 NMRShiftDB
ZINC000056871297 ZINC
CB0683089 ChemicalBook
J14.844J Nikkaji
SCHEMBL78984 SureChEMBL
30709 BindingDB
The data in this table is sourced from UniChem at EBI.