CID 384775

Nsc675211

Structural Information

Molecular Formula
C28H28F4N4O6
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(C(=O)OCC)(C(F)(F)F)NC(=O)C4=CC=CC=C4)F)C(=O)O
InChI
InChI=1S/C28H28F4N4O6/c1-3-34-16-19(25(39)40)23(37)18-14-20(29)22(15-21(18)34)35-10-12-36(13-11-35)27(28(30,31)32,26(41)42-4-2)33-24(38)17-8-6-5-7-9-17/h5-9,14-16H,3-4,10-13H2,1-2H3,(H,33,38)(H,39,40)
InChIKey
AOCZIGJIXLUOCB-UHFFFAOYSA-N
Compound name
7-[4-(2-benzamido-3-ethoxy-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

592.1945 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.20178 237.6
[M+Na]+ 615.18372 241.1
[M-H]- 591.18722 236.9
[M+NH4]+ 610.22832 235.3
[M+K]+ 631.15766 236.2
[M+H-H2O]+ 575.19176 222.6
[M+HCOO]- 637.19270 240.1
[M+CH3COO]- 651.20835 258.5
[M+Na-2H]- 613.16917 235.3
[M]+ 592.19395 232.9
[M]- 592.19505 232.9
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.