CID 384773

Nsc675209

Structural Information

Molecular Formula
C27H23F7N4O4
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C(C(F)(F)F)(C(F)(F)F)NC(=O)C5=CC=CC=C5)F)C(=O)O
InChI
InChI=1S/C27H23F7N4O4/c28-19-12-17-20(38(16-6-7-16)14-18(22(17)39)24(41)42)13-21(19)36-8-10-37(11-9-36)25(26(29,30)31,27(32,33)34)35-23(40)15-4-2-1-3-5-15/h1-5,12-14,16H,6-11H2,(H,35,40)(H,41,42)
InChIKey
VFVHZZMEHYNHJD-UHFFFAOYSA-N
Compound name
7-[4-(2-benzamido-1,1,1,3,3,3-hexafluoropropan-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

600.16077 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.16805 229.9
[M+Na]+ 623.14999 236.3
[M-H]- 599.15349 228.8
[M+NH4]+ 618.19459 223.6
[M+K]+ 639.12393 227.5
[M+H-H2O]+ 583.15803 214.1
[M+HCOO]- 645.15897 229.9
[M+CH3COO]- 659.17462 257.3
[M+Na-2H]- 621.13544 228.5
[M]+ 600.16022 221.1
[M]- 600.16132 221.1
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.