Dataset

Ergocryptinine

This MassBank record with Accession MSBNK-AAFC-AC000308 contains the MS2 mass spectrum of Ergocryptinine with the InChIkey YDOTUXAWKBPQJW-JJANYQHSSA-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-/m0/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-JJANYQHSSA-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-AC000308
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:34.756085
MetadataModified 2024-01-11T09:22:34.946510
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000014952151 ZINC
SCHEMBL11034170 SureChEMBL
CISNOI CCDC
DTXSID00891859 EPA CompTox Dashboard
919K69S85N FDA SRS
15920561 PubChem: Thomson Pharma
70005021 NMRShiftDB
16408439 PubChem: Thomson Pharma
J33.896F Nikkaji
10875520 PubChem
The data in this table is sourced from UniChem at EBI.