CID 488649

Schembl9686268

Structural Information

Molecular Formula
C23H28FN3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4CCC=C4)F)C(=O)O
InChI
InChI=1S/C23H28FN3O3/c1-23(2,3)27-14-17(22(29)30)21(28)16-12-18(24)20(13-19(16)27)26-10-8-25(9-11-26)15-6-4-5-7-15/h4,6,12-15H,5,7-11H2,1-3H3,(H,29,30)
InChIKey
FHVSYAAHYLURFM-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(4-cyclopent-2-en-1-ylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

413.21146 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.21874 202.9
[M+Na]+ 436.20068 209.1
[M-H]- 412.20418 206.7
[M+NH4]+ 431.24528 211.2
[M+K]+ 452.17462 202.9
[M+H-H2O]+ 396.20872 192.0
[M+HCOO]- 458.20966 211.6
[M+CH3COO]- 472.22531 224.8
[M+Na-2H]- 434.18613 199.3
[M]+ 413.21091 198.9
[M]- 413.21201 198.9
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

No patent data available for this compound.