CID 13629177

Brn 5633817

Structural Information

Molecular Formula
C17H18N2O6
SMILES
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)NCCCC(=O)O
InChI
InChI=1S/C17H18N2O6/c1-2-19-8-11(17(23)18-5-3-4-15(20)21)16(22)10-6-13-14(7-12(10)19)25-9-24-13/h6-8H,2-5,9H2,1H3,(H,18,23)(H,20,21)
InChIKey
RLJKHRQEUNRQRR-UHFFFAOYSA-N
Compound name
4-[(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

2
Patents

346.1165 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12378 178.3
[M+Na]+ 369.10572 185.7
[M-H]- 345.10922 182.5
[M+NH4]+ 364.15032 190.3
[M+K]+ 385.07966 184.7
[M+H-H2O]+ 329.11376 171.2
[M+HCOO]- 391.11470 194.9
[M+CH3COO]- 405.13035 213.3
[M+Na-2H]- 367.09117 181.5
[M]+ 346.11595 183.8
[M]- 346.11705 183.8
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

patents stripe