CID 481131

Chembl431484

Structural Information

Molecular Formula
C22H21FN4O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C5=CC=CC=N5)F)C(=O)O
InChI
InChI=1S/C22H21FN4O3/c23-17-11-15-18(27(14-4-5-14)13-16(21(15)28)22(29)30)12-19(17)25-7-9-26(10-8-25)20-3-1-2-6-24-20/h1-3,6,11-14H,4-5,7-10H2,(H,29,30)
InChIKey
GFOAWKIEQCEMFL-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-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

1
Patents

408.15976 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16704 207.6
[M+Na]+ 431.14898 216.5
[M-H]- 407.15248 212.8
[M+NH4]+ 426.19358 207.8
[M+K]+ 447.12292 207.5
[M+H-H2O]+ 391.15702 194.4
[M+HCOO]- 453.15796 218.2
[M+CH3COO]- 467.17361 213.4
[M+Na-2H]- 429.13443 206.4
[M]+ 408.15921 205.4
[M]- 408.16031 205.4
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.