Dataset

Ergocristam

This MassBank record with Accession MSBNK-AAFC-AC000349 contains the MS2 mass spectrum of Ergocristam with the InChIkey KMDKLWZQLMBIBS-HVWSGMRBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28-,29+,31+/m1/s1
SMILES CC(C)[C@@H](C(=O)N1[C@H](C(=O)N2CCC[C@@H]2C1=O)CC3=CC=CC=C3)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C
InChI Key KMDKLWZQLMBIBS-HVWSGMRBSA-N
Molecular Formula C35H39N5O4
Exact Mass 593.300 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-AC000349
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:55.953141
MetadataModified 2024-01-11T09:22:56.107305
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
101428704 PubChem
J2.399.567K Nikkaji
NUDWAK CCDC
70073944 NMRShiftDB
DTXSID70893269 EPA CompTox Dashboard
T9076AU4K7 FDA SRS
The data in this table is sourced from UniChem at EBI.