Dataset

Ergocornine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81186 contains the MS mass spectrum of Ergocornine 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-Washington_State_Univ-BML81186
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:28:27.310034
MetadataModified 2024-01-11T22:28:27.540342
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60061167 NMRShiftDB
7W36B25464 FDA SRS
73453 PubChem
15335056 PubChem: Thomson Pharma
LSM-2437 LINCS
SCHEMBL78984 SureChEMBL
J14.844J Nikkaji
MTBLC4820 Metabolights
ZINC000056871297 ZINC
30709 BindingDB
CB0683089 ChemicalBook
CHEMBL1385840 ChEMBL
4820 ChEBI
C09162 KEGG Ligand
The data in this table is sourced from UniChem at EBI.