CID 3012837

Chembl363326

Structural Information

Molecular Formula
C22H24N4O4
SMILES
CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=CC=CC=C4OC)N)C(=O)O
InChI
InChI=1S/C22H24N4O4/c1-24-13-15(22(28)29)21(27)14-11-16(23)19(12-18(14)24)26-9-7-25(8-10-26)17-5-3-4-6-20(17)30-2/h3-6,11-13H,7-10,23H2,1-2H3,(H,28,29)
InChIKey
MSKYOZASRKBRAH-UHFFFAOYSA-N
Compound name
6-amino-7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.17975 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18703 200.8
[M+Na]+ 431.16897 207.8
[M-H]- 407.17247 205.7
[M+NH4]+ 426.21357 206.7
[M+K]+ 447.14291 201.9
[M+H-H2O]+ 391.17701 188.9
[M+HCOO]- 453.17795 213.6
[M+CH3COO]- 467.19360 208.0
[M+Na-2H]- 429.15442 200.3
[M]+ 408.17920 198.8
[M]- 408.18030 198.8
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.