CID 384776

Nsc675212

Structural Information

Molecular Formula
C24H28F4N4O7
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(C(=O)OCC)(C(F)(F)F)NC(=O)OCC)F)C(=O)O
InChI
InChI=1S/C24H28F4N4O7/c1-4-30-13-15(20(34)35)19(33)14-11-16(25)18(12-17(14)30)31-7-9-32(10-8-31)23(24(26,27)28,21(36)38-5-2)29-22(37)39-6-3/h11-13H,4-10H2,1-3H3,(H,29,37)(H,34,35)
InChIKey
WXDALWZZLSGIPW-UHFFFAOYSA-N
Compound name
7-[4-[3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.1894 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.19668 227.9
[M+Na]+ 583.17862 232.2
[M-H]- 559.18212 224.4
[M+NH4]+ 578.22322 227.8
[M+K]+ 599.15256 229.0
[M+H-H2O]+ 543.18666 214.9
[M+HCOO]- 605.18760 231.0
[M+CH3COO]- 619.20325 252.5
[M+Na-2H]- 581.16407 225.6
[M]+ 560.18885 225.8
[M]- 560.18995 225.8
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.