Dataset

Metergoline phenylmethyl ester

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81682 contains the MS mass spectrum of Metergoline phenylmethyl ester with the InChIkey WZHJKEUHNJHDLS-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)
SMILES CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
InChI Key WZHJKEUHNJHDLS-UHFFFAOYSA-N
Molecular Formula C25H29N3O2
Exact Mass 403.226 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-BML81682
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:27:03.327479
MetadataModified 2024-01-11T22:27:03.496582
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
27678332 eMolecules
PD068033 ProbesDrugs
LSM-1441 LINCS
HMDB0254511 Human Metabolome Database
86523 BindingDB
MCULE-7528494048 Mcule
91619 ChEBI
4090 PubChem
The data in this table is sourced from UniChem at EBI.