CID 2826191

Kartogenin

Structural Information

Molecular Formula

C₂₀H₁₅NO₃

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C20H15NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)

InChIKey

SLUINPGXGFUMLL-UHFFFAOYSA-N

Compound name

2-[(4-phenylphenyl)carbamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 135
References: 554
Patents: 317.1052 Da
Monoisotopic Mass: 4.2
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]+	318.11248	173.4
[M+Na]+	340.09442	178.9
[M-H]-	316.09792	181.7
[M+NH4]+	335.13902	185.7
[M+K]+	356.06836	173.9
[M+H-H2O]+	300.10246	164.2
[M+HCOO]-	362.10340	195.5
[M+CH3COO]-	376.11905	206.6
[M+Na-2H]-	338.07987	176.9
[M]+	317.10465	171.6
[M]-	317.10575	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe