Metabolite Carboxy-ibuprofen

Name

Carboxy-ibuprofen

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2RI5XR466K

CAS number

Not Available

Weight

Average: 236.2637
Monoisotopic: 236.104859

Chemical Formula

C₁₃H₁₆O₄

InChI Key

DIVLBIVDYADZPL-UHFFFAOYSA-N

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)

IUPAC Name

3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid

SMILES

CC(CC1=CC=C(C=C1)C(C)C(O)=O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - EI-B	GC-MS	splash10-029y-9000000000-c80bec974f28638c0ef3
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00kg-1910000000-67160596c417008327e9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0390000000-10fc7eabede457fb3054
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000g-0920000000-b5d42bbbb2ee1d4c5a32
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-092b5613c177799edcd9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0910000000-9bb3eae2b9c3cd39d854
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-0900000000-6ba7ce30b13ad6dd5b1f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0900000000-28c1b6267cd5a912902e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	166.9790617	predicted	DarkChem Lite v0.1.0
[M-H]-	150.7826	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.14058	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.23375	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties