CID 139597905

Fenazaquin metabolite nn7

Structural Information

Molecular Formula

C₂₀H₂₀N₂O₄

SMILES

CC(C)(C1=CC=C(C=C1)CCOC2=NC(=O)NC3=CC=CC=C32)C(=O)O

InChI

InChI=1S/C20H20N2O4/c1-20(2,18(23)24)14-9-7-13(8-10-14)11-12-26-17-15-5-3-4-6-16(15)21-19(25)22-17/h3-10H,11-12H2,1-2H3,(H,23,24)(H,21,22,25)

InChIKey

XUOADDOPAOACDK-UHFFFAOYSA-N

Compound name

2-methyl-2-[4-[2-[(2-oxo-1H-quinazolin-4-yl)oxy]ethyl]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 352.1423 Da
Monoisotopic Mass: 3.4
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]+	353.149576	184.2
[M+Na]+	375.131518	191.3
[M-H]-	351.135024	186.4
[M+NH4]+	370.176123	193.6
[M+K]+	391.105458	185.8
[M+H-H2O]+	335.139560	174.8
[M+HCOO]-	397.140501	198.8
[M+CH3COO]-	411.156151	209.9
[M+Na-2H]-	373.116966	189.1
[M]+	352.14175142	185.5
[M]-	352.14284858	185.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.