CID 16098647

Chembl218967

Structural Information

Molecular Formula
C37H42F3N5O3
SMILES
C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCC(CC5)(C6=CC(=CC=C6)C(F)(F)F)O
InChI
InChI=1S/C37H42F3N5O3/c38-37(39,40)30-15-9-14-29(24-30)36(47)18-20-44(21-19-36)25-31-26-45(43-42-31)34(23-28-12-5-2-6-13-28)33(22-27-10-3-1-4-11-27)41-35(46)48-32-16-7-8-17-32/h1-6,9-15,24,26,32-34,47H,7-8,16-23,25H2,(H,41,46)/t33-,34-/m0/s1
InChIKey
GHEIGWSDEBATBG-HEVIKAOCSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

661.324 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.33128 246.7
[M+Na]+ 684.31322 243.9
[M-H]- 660.31672 253.2
[M+NH4]+ 679.35782 243.2
[M+K]+ 700.28716 237.1
[M+H-H2O]+ 644.32126 229.8
[M+HCOO]- 706.32220 249.9
[M+CH3COO]- 720.33785 246.7
[M+Na-2H]- 682.29867 238.7
[M]+ 661.32345 237.1
[M]- 661.32455 237.1
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

No patent data available for this compound.