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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12378 178.6
[M+Na]+ 369.10572 185.8
[M-H]- 345.10922 183.0
[M+NH4]+ 364.15032 190.6
[M+K]+ 385.07966 185.3
[M+H-H2O]+ 329.11376 171.8
[M+HCOO]- 391.11470 194.2
[M+CH3COO]- 405.13035 214.3
[M+Na-2H]- 367.09117 180.7
[M]+ 346.11595 183.6
[M]- 346.11705 183.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.