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

8
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

No literature data available for this compound.

Patent stripe

patents stripe