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

literature stripe

Patent stripe

patents stripe