Dataset

Ergosine

This MassBank record with Accession MSBNK-AAFC-AC000332 contains the MS2 mass spectrum of Ergosine with the InChIkey NESVMZOPWPCFAU-ZPRCMDFASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1
SMILES CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI Key NESVMZOPWPCFAU-ZPRCMDFASA-N
Molecular Formula C30H37N5O5
Exact Mass 547.279 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-AC000332
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:23:33.529208
MetadataModified 2024-01-11T09:23:33.676141
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL260483 SureChEMBL
J33.904K Nikkaji
ZINC000056871298 ZINC
14962981 PubChem: Thomson Pharma
105137 PubChem
60033980 NMRShiftDB
6WF908487H FDA SRS
4823 ChEBI
MTBLC4823 Metabolights
DTXSID50893989 EPA CompTox Dashboard
C09167 KEGG Ligand
The data in this table is sourced from UniChem at EBI.