CID 406409

7-(4-(2,2-bisphosphonoethyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C19H24FN3O9P2
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CC(P(=O)(O)O)P(=O)(O)O)F)C(=O)O
InChI
InChI=1S/C19H24FN3O9P2/c20-14-7-12-15(23(11-1-2-11)9-13(18(12)24)19(25)26)8-16(14)22-5-3-21(4-6-22)10-17(33(27,28)29)34(30,31)32/h7-9,11,17H,1-6,10H2,(H,25,26)(H2,27,28,29)(H2,30,31,32)
InChIKey
HUOZBLSEUZMUDA-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-[4-(2,2-diphosphonoethyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

519.09717 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.10445 214.0
[M+Na]+ 542.08639 217.5
[M-H]- 518.08989 210.8
[M+NH4]+ 537.13099 209.4
[M+K]+ 558.06033 213.5
[M+H-H2O]+ 502.09443 201.5
[M+HCOO]- 564.09537 225.9
[M+CH3COO]- 578.11102 237.0
[M+Na-2H]- 540.07184 209.4
[M]+ 519.09662 212.9
[M]- 519.09772 212.9
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.