CID 488655

Schembl9686933

Structural Information

Molecular Formula
C22H27FN4O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3CCN(CC3)C4CCC=C4)F)C(=O)O
InChI
InChI=1S/C22H27FN4O3/c1-22(2,3)27-13-16(21(29)30)18(28)15-12-17(23)20(24-19(15)27)26-10-8-25(9-11-26)14-6-4-5-7-14/h4,6,12-14H,5,7-11H2,1-3H3,(H,29,30)
InChIKey
IWPKZPNVNHBJNK-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(4-cyclopent-2-en-1-ylpiperazin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

414.20673 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.21401 203.7
[M+Na]+ 437.19595 210.3
[M-H]- 413.19945 206.4
[M+NH4]+ 432.24055 210.5
[M+K]+ 453.16989 204.0
[M+H-H2O]+ 397.20399 192.2
[M+HCOO]- 459.20493 211.4
[M+CH3COO]- 473.22058 224.7
[M+Na-2H]- 435.18140 200.5
[M]+ 414.20618 199.9
[M]- 414.20728 199.9
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

patents stripe