Metabolite 4-hydroxy ketorolac

Name

4-hydroxy ketorolac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6T186586WT

CAS number

Not Available

Weight

Average: 271.268
Monoisotopic: 271.084457909

Chemical Formula

C₁₅H₁₃NO₄

InChI Key

PIQMOWBWPFGZMW-UHFFFAOYSA-N

InChI

InChI=1S/C15H13NO4/c17-10-3-1-9(2-4-10)14(18)13-6-5-12-11(15(19)20)7-8-16(12)13/h1-6,11,17H,7-8H2,(H,19,20)

IUPAC Name

5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

SMILES

OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00di-1940000000-8ebb71ecaf4761d10dc5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0390000000-8e5c1cad01336a874006
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-9150085c70c47b103fd3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fef-9760000000-115c355915c9b1d6b535
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zfr-0980000000-4279c905d6906076211e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-3920000000-38efedef4a5cb0661f12
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udr-1790000000-05167242437521fd0043

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.0592118	predicted	DarkChem Lite v0.1.0
[M-H]-	158.09319	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.2482118	predicted	DarkChem Lite v0.1.0
[M+H]+	160.48875	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.5963118	predicted	DarkChem Lite v0.1.0
[M+Na]+	166.48216	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties