Metabolite 4-phthalimidoglutaramic acid

Name

4-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

CUBMYGDAHSAJPJ-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-3390000000-860d19735d4c2dbb7d16
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0970000000-c71ac3c94ac5b0b355bb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-0390000000-2d22bded10ec64b37b55
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06ub-5970000000-92ab8c4922a6a0c48ac8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0m0w-3970000000-a883f1cf19f6727f5c69
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-3900000000-136372f24d5639d27bbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000y-8900000000-438ab2fa87236942693a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.92189	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.27988	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.37305	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties