CID 484833

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[4-(3-nitro-2-pyridyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C23H20F3N5O6
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)OC(F)F)N4CCN(CC4)C5=C(C=CC=N5)[N+](=O)[O-])F)C(=O)O
InChI
InChI=1S/C23H20F3N5O6/c24-15-10-13-17(30(12-3-4-12)11-14(19(13)32)22(33)34)20(37-23(25)26)18(15)28-6-8-29(9-7-28)21-16(31(35)36)2-1-5-27-21/h1-2,5,10-12,23H,3-4,6-9H2,(H,33,34)
InChIKey
OAUMMYHPEKKFLX-UHFFFAOYSA-N
Compound name
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.1366 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.14388 216.3
[M+Na]+ 542.12582 222.7
[M-H]- 518.12932 219.4
[M+NH4]+ 537.17042 211.1
[M+K]+ 558.09976 210.3
[M+H-H2O]+ 502.13386 206.1
[M+HCOO]- 564.13480 224.4
[M+CH3COO]- 578.15045 239.2
[M+Na-2H]- 540.11127 215.7
[M]+ 519.13605 212.6
[M]- 519.13715 212.6
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.