CID 163203607

Cft8634

Structural Information

Molecular Formula
C37H45F3N6O5
SMILES
CC1=C(C(=O)N(C=C1C2=CC(=C(C(=C2)OC)CN3CC[C@@H](C(C3)(F)F)N4CCN(CC4)C5=C(C=C(C=C5)N[C@H]6CCC(=O)NC6=O)F)OC)C)C
InChI
InChI=1S/C37H45F3N6O5/c1-22-23(2)36(49)43(3)19-26(22)24-16-31(50-4)27(32(17-24)51-5)20-44-11-10-33(37(39,40)21-44)46-14-12-45(13-15-46)30-8-6-25(18-28(30)38)41-29-7-9-34(47)42-35(29)48/h6,8,16-19,29,33,41H,7,9-15,20-21H2,1-5H3,(H,42,47,48)/t29-,33-/m0/s1
InChIKey
GNRGNRCQXHMQQV-ZQAZVOLISA-N
Compound name
(3S)-3-[4-[4-[(4S)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxopyridin-3-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

30
Patents

710.34033 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.34761 282.9
[M+Na]+ 733.32955 286.4
[M-H]- 709.33305 288.0
[M+NH4]+ 728.37415 273.8
[M+K]+ 749.30349 277.5
[M+H-H2O]+ 693.33759 262.0
[M+HCOO]- 755.33853 280.8
[M+CH3COO]- 769.35418 286.3
[M+Na-2H]- 731.31500 269.7
[M]+ 710.33978 274.1
[M]- 710.34088 274.1
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