Dataset

Ergocristine

This MassBank record with Accession MSBNK-AAFC-AC000356 contains the MS2 mass spectrum of Ergocristine with the InChIkey HEFIYUQVAZFDEE-MKTPKCENSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
SMILES CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
InChI Key HEFIYUQVAZFDEE-MKTPKCENSA-N
Molecular Formula C35H39N5O5
Exact Mass 609.295 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-AC000356
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:24:08.348574
MetadataModified 2024-01-11T09:24:08.507454
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
4821 ChEBI
CHEMBL446315 ChEMBL
30702 BindingDB
CB6679828 ChemicalBook
ZINC000053282743 ZINC
C09164 KEGG Ligand
15087665 PubChem: Thomson Pharma
DTXSID40891858 EPA CompTox Dashboard
MTBLC4821 Metabolights
FETFUG CCDC
SCHEMBL177877 SureChEMBL
J14.843A Nikkaji
3E58HO2T0U FDA SRS
60061164 NMRShiftDB
31116 PubChem
The data in this table is sourced from UniChem at EBI.