Ibuprofen metabolite B

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Systematic / IUPAC Name: 3-[4-(1-Carboxyethyl)phenyl]-2-methylpropanoic acid

ID: Reference7301

Other Names: Carboxyibuprofen;
Ibuprofen COOH;
2-[4-(2-Carboxypropyl)phenyl]propionic acid ;
2,4'-(2-Carboxypropyl)phenylpropionic acid;
Benzenepropanoic acid, 4-(1-carboxyethyl)-α-methyl-

Formula: C13H16O4

Class: Therapeutics/Prescription Drugs

Spectral Data

Ibuprofen metabolite B mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 182
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 1/31/2018 10:57:04 AM
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Identificators

InChI InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)
InChI Key DIVLBIVDYADZPL-UHFFFAOYSA-N
Canonical SMILES CC(CC1=CC=C(C=C1)C(C)C(=O)O)C(=O)O
CAS 15935543
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Other Names Carboxyibuprofen;
Ibuprofen COOH;
2-[4-(2-Carboxypropyl)phenyl]propionic acid ;
2,4'-(2-Carboxypropyl)phenylpropionic acid;
Benzenepropanoic acid, 4-(1-carboxyethyl)-α-methyl-;
Ibuprofen carboxylic acid

In Other Databases

ChEBI CHEBI:133199
ChEMBL CHEMBL3544650
HMDb HMDB60564
ChemSpider 8619532
PubChem 10444113