Dataset

Butyryl trihexyl citrate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN111504 contains the MS2 mass spectrum of Butyryl trihexyl citrate with the InChIkey GWVUTNGDMGTPFE-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3
SMILES CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)CCC
InChI Key GWVUTNGDMGTPFE-UHFFFAOYSA-N
Molecular Formula C28H50O8
Exact Mass 514.351 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN111504
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:30:15.564669
MetadataModified 2024-01-11T09:30:15.755665
MetadataPublished 2021-08-02
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
133914 PubChem
82469-79-2 ACToR
15308062 PubChem: Thomson Pharma
M4974DI70C FDA SRS
SCHEMBL317321 SureChEMBL
HMDB0247498 Human Metabolome Database
ZINC000031425125 ZINC
CB9236936 ChemicalBook
CHEMBL3185537 ChEMBL
DTXSID0047535 EPA CompTox Dashboard
J862.297C Nikkaji
The data in this table is sourced from UniChem at EBI.