CID 24764434

2-[(1r)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1h-isoindole-5-carboxylic acid

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2C[C@H](CC(=O)O)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O

InChI

InChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1

InChIKey

GPOKTQCDBPECSS-MRXNPFEDSA-N

Compound name

2-[(2R)-1-carboxy-3-naphthalen-1-ylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 403.1056 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	404.11288	192.0
[M+Na]+	426.09482	198.5
[M-H]-	402.09832	196.8
[M+NH4]+	421.13942	203.1
[M+K]+	442.06876	193.8
[M+H-H2O]+	386.10286	184.0
[M+HCOO]-	448.10380	206.2
[M+CH3COO]-	462.11945	221.3
[M+Na-2H]-	424.08027	190.6
[M]+	403.10505	193.7
[M]-	403.10615	193.7

Literature stripe

Patent stripe