Dataset

Nicergoline

This MassBank record with Accession MSBNK-Waters-WA002680 contains the MS mass spectrum of Nicergoline with the InChIkey YSEXMKHXIOCEJA-FVFQAYNVSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1
SMILES C(C(OC)41)([H])(N(C)CC(COC(=O)c(c5)cc(Br)cn5)C4)Cc(c3)c(c2n(C)3)c1ccc2
InChI Key YSEXMKHXIOCEJA-FVFQAYNVSA-N
Molecular Formula C24H26BrN3O3
Exact Mass 483.116 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002680
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:50:35.818283
MetadataModified 2024-01-11T22:50:35.994068
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1372950 ChEMBL
DB00699 DrugBank
NICERGOLINE rxnorm
HY-B0702 MedChemExpress
ERGOBEL clinicaltrials
CIRCO-MAREN clinicaltrials
VASOSPAN clinicaltrials
NICERGOLINE clinicaltrials
GICVUJ CCDC
31902 ChEBI
DTXSID7045607 EPA CompTox Dashboard
1910 DrugCentral
ZINC000003873817 ZINC
J22.054J Nikkaji
SERMION clinicaltrials
HMDB0014837 Human Metabolome Database
PA164743014 PharmGKB
CB9728301 ChemicalBook
PD001880 ProbesDrugs
27848-84-6 ACToR
34040 PubChem
14883615 PubChem: Thomson Pharma
JCV8365FWN FDA SRS
LSM-3720 LINCS
14834936 PubChem: Thomson Pharma
SCHEMBL22964 SureChEMBL
592859 eMolecules
The data in this table is sourced from UniChem at EBI.