CID 481128

Chembl338206

Structural Information

Molecular Formula
C21H23N5O3
SMILES
CNC1=C(C=C2C(=C1)C(=O)C(=CN2C)C(=O)O)N3CCN(CC3)C4=CC=CC=N4
InChI
InChI=1S/C21H23N5O3/c1-22-16-11-14-17(24(2)13-15(20(14)27)21(28)29)12-18(16)25-7-9-26(10-8-25)19-5-3-4-6-23-19/h3-6,11-13,22H,7-10H2,1-2H3,(H,28,29)
InChIKey
XSTYOAIIARARJH-UHFFFAOYSA-N
Compound name
1-methyl-6-(methylamino)-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

393.18008 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18736 197.5
[M+Na]+ 416.16930 204.3
[M-H]- 392.17280 201.3
[M+NH4]+ 411.21390 202.6
[M+K]+ 432.14324 197.5
[M+H-H2O]+ 376.17734 184.9
[M+HCOO]- 438.17828 209.7
[M+CH3COO]- 452.19393 204.4
[M+Na-2H]- 414.15475 199.2
[M]+ 393.17953 194.7
[M]- 393.18063 194.7
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.