Dataset

Ergocristine

This MassBank record with Accession MSBNK-AAFC-AC000352 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-AC000352
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:23:31.988312
MetadataModified 2024-01-11T09:23:32.140177
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
FETFUG CCDC
CB6679828 ChemicalBook
J14.843A Nikkaji
30702 BindingDB
4821 ChEBI
CHEMBL446315 ChEMBL
SCHEMBL177877 SureChEMBL
3E58HO2T0U FDA SRS
31116 PubChem
ZINC000053282743 ZINC
15087665 PubChem: Thomson Pharma
C09164 KEGG Ligand
DTXSID40891858 EPA CompTox Dashboard
MTBLC4821 Metabolights
60061164 NMRShiftDB
The data in this table is sourced from UniChem at EBI.