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

literature stripe

Patent stripe

patents stripe