CID 479044

1-cyclopropyl-7-(3,4-dimethoxy-benzylamino)-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C22H21FN2O5
SMILES
COC1=C(C=C(C=C1)CNC2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F)OC
InChI
InChI=1S/C22H21FN2O5/c1-29-19-6-3-12(7-20(19)30-2)10-24-17-9-18-14(8-16(17)23)21(26)15(22(27)28)11-25(18)13-4-5-13/h3,6-9,11,13,24H,4-5,10H2,1-2H3,(H,27,28)
InChIKey
RJVLLOXUAJBKHH-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-[(3,4-dimethoxyphenyl)methylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.14346 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.15074 194.1
[M+Na]+ 435.13268 204.4
[M-H]- 411.13618 201.8
[M+NH4]+ 430.17728 199.0
[M+K]+ 451.10662 198.0
[M+H-H2O]+ 395.14072 184.0
[M+HCOO]- 457.14166 212.9
[M+CH3COO]- 471.15731 230.0
[M+Na-2H]- 433.11813 194.9
[M]+ 412.14291 200.4
[M]- 412.14401 200.4
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.