Dataset

Ergocryptine; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000338 contains the MS2 mass spectrum of Ergocryptine with the InChIkey YDOTUXAWKBPQJW-NSLWYYNWSA-N.

Chemical Information

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
MetadataPublished 2017-07-07
Related Molecule
  • (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL78951 SureChEMBL
    MTBLC10276 Metabolights
    DTXSID70893244 EPA CompTox Dashboard
    ZINC000059796557 ZINC
    60061169 NMRShiftDB
    PD052070 ProbesDrugs
    134551 PubChem
    LSM-3664 LINCS
    15232779 PubChem: Thomson Pharma
    6WFB60157B FDA SRS
    538104 eMolecules
    10276 ChEBI
    271 Guide to Pharmacology
    J14.251D Nikkaji
    50390993 BindingDB
    885 DrugCentral
    CHEMBL1403281 ChEMBL
    The data in this table is sourced from UniChem at EBI.