CID 470560

Chembl87270

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₄

SMILES

C1=CC=C(C=C1)NC(=O)CCCCC(=O)NC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C19H20N2O4/c22-17(20-14-8-2-1-3-9-14)12-6-7-13-18(23)21-16-11-5-4-10-15(16)19(24)25/h1-5,8-11H,6-7,12-13H2,(H,20,22)(H,21,23)(H,24,25)

InChIKey

PEGACRCTMLKJSI-UHFFFAOYSA-N

Compound name

2-[(6-anilino-6-oxohexanoyl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 340.1423 Da
Monoisotopic Mass: 3.3
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]+	341.149576	180.4
[M+Na]+	363.131518	183.1
[M-H]-	339.135024	184.8
[M+NH4]+	358.176123	191.5
[M+K]+	379.105458	179.6
[M+H-H2O]+	323.139560	171.4
[M+HCOO]-	385.140501	202.0
[M+CH3COO]-	399.156151	213.1
[M+Na-2H]-	361.116966	181.9
[M]+	340.14175142	179.8
[M]-	340.14284858	179.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.