Dataset

Vecuronium

This MassBank record with Accession MSBNK-Waters-WA001758 contains the MS mass spectrum of Vecuronium with the InChIkey BGSZAXLLHYERSY-XQIGCQGXSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
SMILES C([N+1]1(C(C2)C(C(C3)(C)C([H])2C(C6)([H])C(C(C4(C6)[H])(CC(N(C5)CCCC5)C(C4)OC(C)=O)C)([H])C3)OC(C)=O)C)CCCC1
InChI Key BGSZAXLLHYERSY-XQIGCQGXSA-N
Molecular Formula [C34H57N2O4]+
Exact Mass 557.432 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-WA001758
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:44:57.367793
MetadataModified 2024-01-11T22:44:57.525711
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1201219 ChEMBL
9939 ChEBI
DB01339 DrugBank
C07553 KEGG Ligand
VECURONIUM BROMIDE clinicaltrials
ORG-NC 45 clinicaltrials
DTXSID1044146 EPA CompTox Dashboard
VECURONIUM clinicaltrials
NORCURON clinicaltrials
VECURONIUM rxnorm
50424713 BindingDB
VECURONIUM DailyMed
VECURONIUM CATION rxnorm
VECURONIUM BROMIDE rxnorm
2811 DrugCentral
vecuronium DailyMed
HMDB0015432 Human Metabolome Database
PA164748865 PharmGKB
ZINC000004097404 ZINC
J355.440F Nikkaji
MCULE-4520566918 Mcule
4002 Guide to Pharmacology
SCHEMBL13575838 SureChEMBL
JODZUX CCDC
LSM-5367 LINCS
60022123 NMRShiftDB
PD009547 ProbesDrugs
5438723848 FDA SRS
14837446 PubChem: Thomson Pharma
39765 PubChem
86029-43-8 ACToR
The data in this table is sourced from UniChem at EBI.