CID 8022644

104571-64-4

Structural Information

Molecular Formula
C16H16N2O6
SMILES
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)NCCC(=O)O
InChI
InChI=1S/C16H16N2O6/c1-2-18-7-10(16(22)17-4-3-14(19)20)15(21)9-5-12-13(6-11(9)18)24-8-23-12/h5-7H,2-4,8H2,1H3,(H,17,22)(H,19,20)
InChIKey
YNEPUNBYKXNTIS-UHFFFAOYSA-N
Compound name
3-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

332.10083 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10811 173.6
[M+Na]+ 355.09005 181.5
[M-H]- 331.09355 178.0
[M+NH4]+ 350.13465 186.2
[M+K]+ 371.06399 180.7
[M+H-H2O]+ 315.09809 166.7
[M+HCOO]- 377.09903 190.5
[M+CH3COO]- 391.11468 210.4
[M+Na-2H]- 353.07550 177.3
[M]+ 332.10028 178.8
[M]- 332.10138 178.8
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