CID 384771

Nsc675207

Structural Information

Molecular Formula
C29H28F4N4O6
SMILES
CCOC(=O)C(C(F)(F)F)(NC(=O)C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F
InChI
InChI=1S/C29H28F4N4O6/c1-2-43-27(42)28(29(31,32)33,34-25(39)17-6-4-3-5-7-17)36-12-10-35(11-13-36)23-15-22-19(14-21(23)30)24(38)20(26(40)41)16-37(22)18-8-9-18/h3-7,14-16,18H,2,8-13H2,1H3,(H,34,39)(H,40,41)
InChIKey
IGMYVWWOMXTEHQ-UHFFFAOYSA-N
Compound name
7-[4-(2-benzamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.1945 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.20178 235.5
[M+Na]+ 627.18372 239.9
[M-H]- 603.18722 237.5
[M+NH4]+ 622.22832 228.5
[M+K]+ 643.15766 233.0
[M+H-H2O]+ 587.19176 221.7
[M+HCOO]- 649.19270 238.8
[M+CH3COO]- 663.20835 259.7
[M+Na-2H]- 625.16917 233.1
[M]+ 604.19395 232.5
[M]- 604.19505 232.5
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.