CID 465933

Chembl14894

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCC(C3)CNC)F)C(=O)O
InChI
InChI=1S/C18H22FN3O3/c1-3-21-10-13(18(24)25)17(23)12-6-14(19)16(7-15(12)21)22-5-4-11(9-22)8-20-2/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H,24,25)
InChIKey
XCNQAVKDYDUMRV-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

347.16452 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17180 181.4
[M+Na]+ 370.15374 189.5
[M-H]- 346.15724 184.2
[M+NH4]+ 365.19834 194.2
[M+K]+ 386.12768 184.1
[M+H-H2O]+ 330.16178 172.2
[M+HCOO]- 392.16272 197.7
[M+CH3COO]- 406.17837 215.7
[M+Na-2H]- 368.13919 180.0
[M]+ 347.16397 180.7
[M]- 347.16507 180.7
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.