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

7
Patents

423.19583 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.203106 206.5
[M+Na]+ 446.185048 212.9
[M-H]- 422.188554 208.8
[M+NH4]+ 441.229653 211.6
[M+K]+ 462.158988 205.3
[M+H-H2O]+ 406.193090 194.4
[M+HCOO]- 468.194031 213.8
[M+CH3COO]- 482.209681 225.6
[M+Na-2H]- 444.170496 205.8
[M]+ 423.19528142 201.5
[M]- 423.19637858 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