CID 482671

Chembl80202

Structural Information

Molecular Formula
C24H23F2N3O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(CC3)CC(=O)C4=CC=CC=C4)F)C(=O)O
InChI
InChI=1S/C24H23F2N3O4/c1-2-28-13-17(24(32)33)23(31)16-12-18(25)22(20(26)21(16)28)29-10-8-27(9-11-29)14-19(30)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,14H2,1H3,(H,32,33)
InChIKey
GHBPWICREFXPCP-UHFFFAOYSA-N
Compound name
1-ethyl-6,8-difluoro-4-oxo-7-(4-phenacylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

455.16565 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.17293 210.2
[M+Na]+ 478.15487 217.2
[M-H]- 454.15837 212.5
[M+NH4]+ 473.19947 214.3
[M+K]+ 494.12881 210.1
[M+H-H2O]+ 438.16291 196.2
[M+HCOO]- 500.16385 218.8
[M+CH3COO]- 514.17950 234.3
[M+Na-2H]- 476.14032 206.6
[M]+ 455.16510 207.0
[M]- 455.16620 207.0
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