Dataset

Ergocryptine

This MassBank record with Accession MSBNK-AAFC-AC000338 contains the MS2 mass spectrum of Ergocryptine with the InChIkey YDOTUXAWKBPQJW-NSLWYYNWSA-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)/t20-,24-,25+,26+,31-,32+/m1/s1
SMILES CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI Key YDOTUXAWKBPQJW-NSLWYYNWSA-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-AAFC-AC000338
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:25:57.708414
MetadataModified 2024-01-11T09:25:57.856101
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60061169 NMRShiftDB
PD052070 ProbesDrugs
134551 PubChem
LSM-3664 LINCS
15232779 PubChem: Thomson Pharma
6WFB60157B FDA SRS
271 Guide to Pharmacology
SCHEMBL78951 SureChEMBL
J14.251D Nikkaji
885 DrugCentral
50390993 BindingDB
DTXSID70893244 EPA CompTox Dashboard
MTBLC10276 Metabolights
ZINC000059796557 ZINC
CHEMBL1403281 ChEMBL
538104 eMolecules
10276 ChEBI
The data in this table is sourced from UniChem at EBI.