CID 464883

Pd160352

Structural Information

Molecular Formula
C24H26FN3O3
SMILES
CC1CN(CC(N1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)C)C)F
InChI
InChI=1S/C24H26FN3O3/c1-13-5-6-20(14(2)7-13)28-12-18(24(30)31)23(29)17-8-19(25)22(9-21(17)28)27-10-15(3)26-16(4)11-27/h5-9,12,15-16,26H,10-11H2,1-4H3,(H,30,31)
InChIKey
XTITXBINAHKLTQ-UHFFFAOYSA-N
Compound name
1-(2,4-dimethylphenyl)-7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

423.19583 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.203106 207.8
[M+Na]+ 446.185048 216.5
[M-H]- 422.188554 210.9
[M+NH4]+ 441.229653 213.6
[M+K]+ 462.158988 208.5
[M+H-H2O]+ 406.193090 195.6
[M+HCOO]- 468.194031 216.6
[M+CH3COO]- 482.209681 214.4
[M+Na-2H]- 444.170496 203.7
[M]+ 423.19528142 204.7
[M]- 423.19637858 204.7
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

No patent data available for this compound.