Dataset

Ergocristinine; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000361 contains the MS2 mass spectrum of Ergocristinine with the InChIkey HEFIYUQVAZFDEE-NASJTFDLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1
SMILES CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
InChI Key HEFIYUQVAZFDEE-NASJTFDLSA-N
Molecular Formula C35H39N5O5
Exact Mass 609.295 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-AC000361
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MetadataPublished 2017-07-07
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    LJ6FET17QU FDA SRS
    60061983 NMRShiftDB
    15433975 PubChem: Thomson Pharma
    SCHEMBL455906 SureChEMBL
    7067483 PubChem
    ZINC000111854202 ZINC
    J182.266G Nikkaji
    DTXSID60862080 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.