CID 3012845

Chembl363091

Structural Information

Molecular Formula
C23H24N4O4
SMILES
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C)N
InChI
InChI=1S/C23H24N4O4/c1-14(28)15-3-5-16(6-4-15)26-7-9-27(10-8-26)21-12-20-17(11-19(21)24)22(29)18(23(30)31)13-25(20)2/h3-6,11-13H,7-10,24H2,1-2H3,(H,30,31)
InChIKey
DVQNEERTMYCQAI-UHFFFAOYSA-N
Compound name
7-[4-(4-acetylphenyl)piperazin-1-yl]-6-amino-1-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.17975 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.18703 203.2
[M+Na]+ 443.16897 209.8
[M-H]- 419.17247 208.1
[M+NH4]+ 438.21357 208.4
[M+K]+ 459.14291 203.8
[M+H-H2O]+ 403.17701 191.6
[M+HCOO]- 465.17795 214.9
[M+CH3COO]- 479.19360 231.3
[M+Na-2H]- 441.15442 201.3
[M]+ 420.17920 200.3
[M]- 420.18030 200.3
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.