CID 5270758

1-cyclopropyl-6-fluoro-7-[4-[(8-hydroxy-2-quinolyl)methyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C27H25FN4O4
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CC5=NC6=C(C=CC=C6O)C=C5)F)C(=O)O
InChI
InChI=1S/C27H25FN4O4/c28-21-12-19-22(32(18-6-7-18)15-20(26(19)34)27(35)36)13-23(21)31-10-8-30(9-11-31)14-17-5-4-16-2-1-3-24(33)25(16)29-17/h1-5,12-13,15,18,33H,6-11,14H2,(H,35,36)
InChIKey
PDYMBPVOSWNRCM-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-7-[4-[(8-hydroxyquinolin-2-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.18597 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.19325 226.9
[M+Na]+ 511.17519 236.2
[M-H]- 487.17869 231.8
[M+NH4]+ 506.21979 224.3
[M+K]+ 527.14913 226.0
[M+H-H2O]+ 471.18323 213.2
[M+HCOO]- 533.18417 235.0
[M+CH3COO]- 547.19982 231.2
[M+Na-2H]- 509.16064 225.4
[M]+ 488.18542 226.6
[M]- 488.18652 226.6
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.