Metabolite 2-phthalimidoglutaramic acid

Name

2-phthalimidoglutaramic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 276.2448
Monoisotopic: 276.074621504

Chemical Formula

C₁₃H₁₂N₂O₅

InChI Key

JMKLVQRQCLMCIN-UHFFFAOYSA-N

InChI

InChI=1S/C13H12N2O5/c14-10(16)6-5-9(13(19)20)15-11(17)7-3-1-2-4-8(7)12(15)18/h1-4,9H,5-6H2,(H2,14,16)(H,19,20)

IUPAC Name

4-carbamoyl-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

SMILES

NC(=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	splash10-001l-8970000000-f26d9f92ccb9a3c01301
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-b39abd2101707b5b215c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-0690000000-2e5931c6aaf2d181f951
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003r-1590000000-86aeacc64f3e553f7fad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1940000000-da5c06888db2567d6db7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-3900000000-5b17ed151264b9639c17
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-5900000000-a101a3e0672aa45045ea

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	162.07228	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.43028	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.52342	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties