CID 3012861

Chembl434531

Structural Information

Molecular Formula
C21H23N5O4
SMILES
CN1C=C(C(=O)C2=CC(=C(C(=C21)OC)N3CCN(CC3)C4=CC=CC=N4)N)C(=O)O
InChI
InChI=1S/C21H23N5O4/c1-24-12-14(21(28)29)19(27)13-11-15(22)18(20(30-2)17(13)24)26-9-7-25(8-10-26)16-5-3-4-6-23-16/h3-6,11-12H,7-10,22H2,1-2H3,(H,28,29)
InChIKey
AMBPYACFDPDDTB-UHFFFAOYSA-N
Compound name
6-amino-8-methoxy-1-methyl-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.17502 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.18230 201.7
[M+Na]+ 432.16424 209.2
[M-H]- 408.16774 205.5
[M+NH4]+ 427.20884 206.1
[M+K]+ 448.13818 203.0
[M+H-H2O]+ 392.17228 189.3
[M+HCOO]- 454.17322 213.4
[M+CH3COO]- 468.18887 208.5
[M+Na-2H]- 430.14969 201.8
[M]+ 409.17447 199.8
[M]- 409.17557 199.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.