CID 4656408

32449-99-3

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₅

SMILES

C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O

InChI

InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)

InChIKey

VAFNMNRKDDAKRM-UHFFFAOYSA-N

Compound name

2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 327
Patents: 290.09027 Da
Monoisotopic Mass: 0.3
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]+	291.09755	163.5
[M+Na]+	313.07949	168.7
[M-H]-	289.08299	162.9
[M+NH4]+	308.12409	177.4
[M+K]+	329.05343	165.7
[M+H-H2O]+	273.08753	156.8
[M+HCOO]-	335.08847	181.2
[M+CH3COO]-	349.10412	196.2
[M+Na-2H]-	311.06494	164.7
[M]+	290.08972	163.2
[M]-	290.09082	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe