5-(4H-1,3-Benzodioxin-6-ylamino)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-5-oxopentanoic acid

enlarge

Systematic / IUPAC Name: 5-(4H-1,3-Benzodioxin-6-ylamino)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-5-oxopentanoic acid

ID: Reference5567

Other Names: 2H-Isoindole-2-acetic acid, α-[3-(4H-1,3-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-dihydro-1,3-dioxo-

Formula: C21H18N2O7

Spectral Data

5-(4H-1,3-Benzodioxin-6-ylamino)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-5-oxopentanoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 223
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 9/12/2016 11:13:45 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C21H18N2O7/c24-18(22-13-5-7-17-12(9-13)10-29-11-30-17)8-6-16(21(27)28)23-19(25)14-3-1-2-4-15(14)20(23)26/h1-5,7,9,16H,6,8,10-11H2,(H,22,24)(H,27,28)
InChI Key PTBUGUXRRPKHNB-UHFFFAOYSA-N
Canonical SMILES C1C2=C(C=CC(=C2)NC(=O)CCC(C(=O)O)N3C(=O)C4=CC=CC=C4C3=O)OCO1
CAS
Splash
Other Names 2H-Isoindole-2-acetic acid, α-[3-(4H-1,3-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-dihydro-1,3-dioxo-

In Other Databases

PubChem 2800106
ChemSpider 2078841