CID 488382

1-(tert-butyl)-6-fluoro-4-oxo-7-(3-phenylpiperazinyl)hydroquinoline-3-carboxylic acid, methanesulfonic acid, hydrate

Structural Information

Molecular Formula
C24H26FN3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C4=CC=CC=C4)F)C(=O)O
InChI
InChI=1S/C24H26FN3O3/c1-24(2,3)28-13-17(23(30)31)22(29)16-11-18(25)21(12-20(16)28)27-10-9-26-19(14-27)15-7-5-4-6-8-15/h4-8,11-13,19,26H,9-10,14H2,1-3H3,(H,30,31)
InChIKey
HBHYKGASTKIKEH-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

423.19583 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.20311 206.5
[M+Na]+ 446.18505 212.9
[M-H]- 422.18855 208.8
[M+NH4]+ 441.22965 211.6
[M+K]+ 462.15899 205.3
[M+H-H2O]+ 406.19309 194.4
[M+HCOO]- 468.19403 213.8
[M+CH3COO]- 482.20968 225.6
[M+Na-2H]- 444.17050 205.8
[M]+ 423.19528 201.5
[M]- 423.19638 201.5
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