CID 54677787

4-hydroxy-n-(2-hydroxy-5-nitrophenyl)-2-oxo-1-pentyl-1,2-dihydroquinoline-3-carboxamide

Structural Information

Molecular Formula

SMILES

CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])O)O

InChI

InChI=1S/C21H21N3O6/c1-2-3-6-11-23-16-8-5-4-7-14(16)19(26)18(21(23)28)20(27)22-15-12-13(24(29)30)9-10-17(15)25/h4-5,7-10,12,25-26H,2-3,6,11H2,1H3,(H,22,27)

InChIKey

VAUDCLVMJCRQQU-UHFFFAOYSA-N

Compound name

4-hydroxy-N-(2-hydroxy-5-nitrophenyl)-2-oxo-1-pentylquinoline-3-carboxamide

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 2
Patents: 411.14304 Da
Monoisotopic Mass: 3.7
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]+	412.15032	194.3
[M+Na]+	434.13226	199.7
[M-H]-	410.13576	198.2
[M+NH4]+	429.17686	201.7
[M+K]+	450.10620	190.8
[M+H-H2O]+	394.14030	189.0
[M+HCOO]-	456.14124	213.2
[M+CH3COO]-	470.15689	219.2
[M+Na-2H]-	432.11771	198.4
[M]+	411.14249	194.9
[M]-	411.14359	194.9

Literature stripe

Patent stripe