CID 5271840

6-fluoro-1-[(2s)-2-fluorocyclopropyl]-8-methoxy-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C24H23F2N3O4
SMILES
COC1=C2C(=CC(=C1N3CCNC(C3)C4=CC=CC=C4)F)C(=O)C(=CN2C5C[C@@H]5F)C(=O)O
InChI
InChI=1S/C24H23F2N3O4/c1-33-23-20-14(22(30)15(24(31)32)11-29(20)19-10-16(19)25)9-17(26)21(23)28-8-7-27-18(12-28)13-5-3-2-4-6-13/h2-6,9,11,16,18-19,27H,7-8,10,12H2,1H3,(H,31,32)/t16-,18?,19?/m0/s1
InChIKey
KDIVXLNNKQXBIT-IVMQYODDSA-N
Compound name
6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.16565 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.17293 212.0
[M+Na]+ 478.15487 221.0
[M-H]- 454.15837 216.3
[M+NH4]+ 473.19947 211.4
[M+K]+ 494.12881 211.8
[M+H-H2O]+ 438.16291 199.0
[M+HCOO]- 500.16385 220.8
[M+CH3COO]- 514.17950 217.3
[M+Na-2H]- 476.14032 208.2
[M]+ 455.16510 209.9
[M]- 455.16620 209.9
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.