CID 11415512

Chebi:188745

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₆

SMILES

C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)N[C@@H](CC(=O)O)C(=O)O

InChI

InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t8?,10-/m0/s1

InChIKey

SDOOMIWSQMGJCL-HTLJXXAVSA-N

Compound name

(2S)-2-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]butanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 306.08517 Da
Monoisotopic Mass: -0.8
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]+	307.092446	166.0
[M+Na]+	329.074388	170.3
[M-H]-	305.077894	164.9
[M+NH4]+	324.118993	179.2
[M+K]+	345.048328	167.8
[M+H-H2O]+	289.082430	159.7
[M+HCOO]-	351.083371	181.1
[M+CH3COO]-	365.099021	199.8
[M+Na-2H]-	327.059836	165.0
[M]+	306.08462142	164.0
[M]-	306.08571858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.