CID 3066403

Brn 5634291

Structural Information

Molecular Formula

C₁₇H₁₈N₂O₆

SMILES

CCC(C(=O)O)NC(=O)C1=CN(C2=CC3=C(C=C2C1=O)OCO3)CC

InChI

InChI=1S/C17H18N2O6/c1-3-11(17(22)23)18-16(21)10-7-19(4-2)12-6-14-13(24-8-25-14)5-9(12)15(10)20/h5-7,11H,3-4,8H2,1-2H3,(H,18,21)(H,22,23)

InChIKey

AHEBDEXFFLJVQM-UHFFFAOYSA-N

Compound name

2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 346.1165 Da
Monoisotopic Mass: 2.4
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]+	347.123776	178.6
[M+Na]+	369.105718	185.8
[M-H]-	345.109224	183.0
[M+NH4]+	364.150323	190.6
[M+K]+	385.079658	185.3
[M+H-H2O]+	329.113760	171.8
[M+HCOO]-	391.114701	194.2
[M+CH3COO]-	405.130351	214.3
[M+Na-2H]-	367.091166	180.7
[M]+	346.11595142	183.6
[M]-	346.11704858	183.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.