Dataset

alpha-Ergocryptine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80723 contains the MS mass spectrum of alpha-Ergocryptine with the InChIkey YDOTUXAWKBPQJW-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)
SMILES CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI Key YDOTUXAWKBPQJW-UHFFFAOYSA-N
Molecular Formula C32H41N5O5
Exact Mass 575.311 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-BML80723
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:21:26.882507
MetadataModified 2024-01-11T22:21:27.062053
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
99049 PubChem
511-09-1 ACToR
70005022 NMRShiftDB
PD045318 ProbesDrugs
HMDB0248211 Human Metabolome Database
MCULE-1814760570 Mcule
The data in this table is sourced from UniChem at EBI.