Metabolite 2-phthalimidoglutaric acid

Name

2-phthalimidoglutaric acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

C5DK277925

CAS number

Not Available

Weight

Average: 277.2295
Monoisotopic: 277.058637089

Chemical Formula

C₁₃H₁₁NO₆

InChI Key

FEFFSKLJNYRHQN-UHFFFAOYSA-N

InChI

InChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)

IUPAC Name

2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanedioic acid

SMILES

OC(=O)CCC(N1C(=O)C2=C(C=CC=C2)C1=O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0f8l-6980000000-78c4fd5e990dad9588ea
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0290000000-725e972fee96b0a7c19e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002b-0970000000-90cf1812956c202dfbc6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0012-2940000000-dff53e81304e97283bc4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ot-0930000000-64770e0cca652ed3409b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5i-2900000000-d6332ef597581f3b9df2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-8900000000-e2d3cbb6219008ff874e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.56091	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.9189	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.01207	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties