CID 481129

Chembl331222

Structural Information

Molecular Formula
C21H23N5O3
SMILES
CC1=C2C(=CC(=C1N3CCN(CC3)C4=CC=CC=N4)N)C(=O)C(=CN2C)C(=O)O
InChI
InChI=1S/C21H23N5O3/c1-13-18-14(20(27)15(21(28)29)12-24(18)2)11-16(22)19(13)26-9-7-25(8-10-26)17-5-3-4-6-23-17/h3-6,11-12H,7-10,22H2,1-2H3,(H,28,29)
InChIKey
BVEUFVRLUHIEHC-UHFFFAOYSA-N
Compound name
6-amino-1,8-dimethyl-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

393.18008 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18736 199.5
[M+Na]+ 416.16930 207.4
[M-H]- 392.17280 203.3
[M+NH4]+ 411.21390 204.8
[M+K]+ 432.14324 200.3
[M+H-H2O]+ 376.17734 187.3
[M+HCOO]- 438.17828 211.1
[M+CH3COO]- 452.19393 206.5
[M+Na-2H]- 414.15475 199.4
[M]+ 393.17953 196.3
[M]- 393.18063 196.3
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

No patent data available for this compound.