CID 5274868

1-tert-butyl-6-fluoro-4-oxo-7-[4-[(2e)-2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C27H30FN5O4
SMILES
CC(=NC(=O)C1=CC=NC=C1)CN2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C27H30FN5O4/c1-17(30-25(35)18-5-7-29-8-6-18)15-31-9-11-32(12-10-31)23-14-22-19(13-21(23)28)24(34)20(26(36)37)16-33(22)27(2,3)4/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,36,37)
InChIKey
ZGDTWDOSVRLZJP-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-4-oxo-7-[4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-yl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.22818 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.23546 225.2
[M+Na]+ 530.21740 229.9
[M-H]- 506.22090 228.5
[M+NH4]+ 525.26200 226.1
[M+K]+ 546.19134 224.0
[M+H-H2O]+ 490.22544 211.7
[M+HCOO]- 552.22638 232.7
[M+CH3COO]- 566.24203 247.9
[M+Na-2H]- 528.20285 223.4
[M]+ 507.22763 223.3
[M]- 507.22873 223.3
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.