CID 16098649

Chembl384885

Structural Information

Molecular Formula
C37H41ClF3N5O3
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(=C(C=C6)Cl)C(F)(F)F)O
InChI
InChI=1S/C37H41ClF3N5O3/c38-32-16-15-28(23-31(32)37(39,40)41)36(48)17-19-45(20-18-36)24-29-25-46(44-43-29)34(22-27-11-5-2-6-12-27)33(21-26-9-3-1-4-10-26)42-35(47)49-30-13-7-8-14-30/h1-6,9-12,15-16,23,25,30,33-34,48H,7-8,13-14,17-22,24H2,(H,42,47)/t33-,34-/m0/s1
InChIKey
UKYRUNPIXFAIQO-HEVIKAOCSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-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

695.285 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.29228 253.2
[M+Na]+ 718.27422 252.0
[M-H]- 694.27772 259.9
[M+NH4]+ 713.31882 249.7
[M+K]+ 734.24816 244.3
[M+H-H2O]+ 678.28226 236.2
[M+HCOO]- 740.28320 252.0
[M+CH3COO]- 754.29885 253.2
[M+Na-2H]- 716.25967 244.2
[M]+ 695.28445 246.9
[M]- 695.28555 246.9
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.