CID 44187367

Tak-441

Structural Information

Molecular Formula
C28H31F3N4O6
SMILES
CCC1=CC2=C(C(=C(N2C)C(=O)NC3CCN(CC3)C(=O)CO)OCC(F)(F)F)C(=O)N1CC(=O)C4=CC=CC=C4
InChI
InChI=1S/C28H31F3N4O6/c1-3-19-13-20-23(27(40)35(19)14-21(37)17-7-5-4-6-8-17)25(41-16-28(29,30)31)24(33(20)2)26(39)32-18-9-11-34(12-10-18)22(38)15-36/h4-8,13,18,36H,3,9-12,14-16H2,1-2H3,(H,32,39)
InChIKey
ZADWXQMNNVICKB-UHFFFAOYSA-N
Compound name
6-ethyl-N-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-methyl-4-oxo-5-phenacyl-3-(2,2,2-trifluoroethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

321
Patents

576.21954 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.22682 231.2
[M+Na]+ 599.20876 236.9
[M+NH4]+ 594.25336 230.3
[M+K]+ 615.18270 235.9
[M-H]- 575.21226 227.5
[M+Na-2H]- 597.19421 230.8
[M]+ 576.21899 230.1
[M]- 576.22009 230.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe