Dataset

Nicergoline

This MassBank record with Accession MSBNK-Waters-WA002679 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-WA002679
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:39:54.201652
MetadataModified 2025-02-09T20:27:48.863936
MetadataPublished 2016-01-19
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CB9728301 ChemicalBook
DTXSID7045607 EPA CompTox Dashboard
1910 DrugCentral
J22.054J Nikkaji
GICVUJ CCDC
NICERGOLINE rxnorm
31902 ChEBI
SERMION clinicaltrials
NICERGOLINE clinicaltrials
VASOSPAN clinicaltrials
CIRCO-MAREN clinicaltrials
HY-B0702 MedChemExpress
ERGOBEL clinicaltrials
CHEMBL1372950 ChEMBL
DB00699 DrugBank
PD001880 ProbesDrugs
JCV8365FWN FDA SRS
LSM-3720 LINCS
27848-84-6 ACToR
14834936 PubChem: Thomson Pharma
14883615 PubChem: Thomson Pharma
34040 PubChem
592859 eMolecules
HMDB0014837 Human Metabolome Database
ZINC000003873817 ZINC
PA164743014 PharmGKB
SCHEMBL22964 SureChEMBL
The data in this table is sourced from UniChem at EBI.