CID 10456176

6-fluoro-7-[(3r,5s)-3,5-dimethyl-1-piperazinyl]-1-(2-naphthyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid methanesulfonate

Structural Information

Molecular Formula
C26H24FN3O3
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC5=CC=CC=C5C=C4)F
InChI
InChI=1S/C26H24FN3O3/c1-15-12-29(13-16(2)28-15)24-11-23-20(10-22(24)27)25(31)21(26(32)33)14-30(23)19-8-7-17-5-3-4-6-18(17)9-19/h3-11,14-16,28H,12-13H2,1-2H3,(H,32,33)/t15-,16+
InChIKey
QDOQJEAGRYCEKK-IYBDPMFKSA-N
Compound name
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-2-yl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.18018 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.18746 212.2
[M+Na]+ 468.16940 221.0
[M-H]- 444.17290 216.0
[M+NH4]+ 463.21400 217.4
[M+K]+ 484.14334 211.9
[M+H-H2O]+ 428.17744 198.6
[M+HCOO]- 490.17838 221.1
[M+CH3COO]- 504.19403 218.4
[M+Na-2H]- 466.15485 211.6
[M]+ 445.17963 209.2
[M]- 445.18073 209.2
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.