CID 16327464

924198-81-2

Structural Information

Molecular Formula
C25H26FN3O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=O)CCC4=CC=CC=C4)F)C(=O)O
InChI
InChI=1S/C25H26FN3O4/c1-2-27-16-19(25(32)33)24(31)18-14-20(26)22(15-21(18)27)28-10-12-29(13-11-28)23(30)9-8-17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3,(H,32,33)
InChIKey
WSMQLUAQZNPXFD-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-4-oxo-7-[4-(3-phenylpropanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

451.19073 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.19801 210.8
[M+Na]+ 474.17995 216.5
[M-H]- 450.18345 213.9
[M+NH4]+ 469.22455 214.9
[M+K]+ 490.15389 209.6
[M+H-H2O]+ 434.18799 197.4
[M+HCOO]- 496.18893 220.2
[M+CH3COO]- 510.20458 232.6
[M+Na-2H]- 472.16540 208.1
[M]+ 451.19018 208.4
[M]- 451.19128 208.4
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

patents stripe