CID 135491471

1-cyclopropyl-6,8-difluoro-7-[4-[[2-hydroxy-3-[(e)-c-methyl-n-(pyridine-4-carbonylamino)carbonimidoyl]phenyl]methyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C32H30F2N6O5
SMILES
C/C(=N\NC(=O)C1=CC=NC=C1)/C2=CC=CC(=C2O)CN3CCN(CC3)C4=C(C=C5C(=C4F)N(C=C(C5=O)C(=O)O)C6CC6)F
InChI
InChI=1S/C32H30F2N6O5/c1-18(36-37-31(43)19-7-9-35-10-8-19)22-4-2-3-20(29(22)41)16-38-11-13-39(14-12-38)28-25(33)15-23-27(26(28)34)40(21-5-6-21)17-24(30(23)42)32(44)45/h2-4,7-10,15,17,21,41H,5-6,11-14,16H2,1H3,(H,37,43)(H,44,45)/b36-18+
InChIKey
BJPPFCPGBWTXGC-IZYHBKOJSA-N
Compound name
1-cyclopropyl-6,8-difluoro-7-[4-[[2-hydroxy-3-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.22455 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.23183 246.8
[M+Na]+ 639.21377 252.0
[M-H]- 615.21727 253.2
[M+NH4]+ 634.25837 237.8
[M+K]+ 655.18771 242.8
[M+H-H2O]+ 599.22181 232.2
[M+HCOO]- 661.22275 254.8
[M+CH3COO]- 675.23840 248.4
[M+Na-2H]- 637.19922 242.0
[M]+ 616.22400 244.9
[M]- 616.22510 244.9
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.