Dataset

{(Propane-2,2-diyl)bis[(4,1-phenylene)oxy]-2-hydroxypropane-3,1-diyl} bis(2-methylprop-2-enoate); LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+

This MassBank record with Accession MSBNK-Antwerp_Univ-AN123039 contains the MS2 mass spectrum of {(Propane-2,2-diyl)bis[(4,1-phenylene)oxy]-2-hydroxypropane-3,1-diyl} bis(2-methylprop-2-enoate) with the InChIkey AMFGWXWBFGVCKG-UHFFFAOYSA-N.

Chemical Information

InChI	InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3
SMILES	CC(=C)C(=O)OCC(O)COC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC(O)COC(=O)C(C)=C)C=C1
InChI Key	AMFGWXWBFGVCKG-UHFFFAOYSA-N
Molecular Formula	C29H36O8
Exact Mass	512.241 g/mol

Data and Resources

{(Propane-2,2-diyl)bis[(4,1-phenylene)oxy]-2-hy...HTML

Go to source

Related Molecule ⌄

[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN123039
Version
Author
Maintainer
Language
MetadataPublished	2021-08-17
Related Molecule	[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
454I75YXY0	FDA SRS
34580	ChEBI
J156.646F	Nikkaji
HMDB0249239	Human Metabolome Database
DTXSID7044841	EPA CompTox Dashboard
CHEMBL1600257	ChEMBL
C14511	KEGG Ligand
SCHEMBL15349	SureChEMBL
CB2199669	ChemicalBook
118859	Brenda
514837	eMolecules
83382-93-8	ACToR
108074-17-5	ACToR
15284	PubChem
30757-19-8	ACToR
14836078	PubChem: Thomson Pharma
1565-94-2	ACToR
The data in this table is sourced from UniChem at EBI.