CID 16073666

Chembl211175

Structural Information

Molecular Formula
C32H37F3N2O5S2
SMILES
CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=C(C(=C3)F)F)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C32H37F3N2O5S2/c1-4-37(31(38)19-22-5-9-26(10-6-22)43(2,39)40)25-13-16-36(17-14-25)18-15-28(24-20-29(33)32(35)30(34)21-24)23-7-11-27(12-8-23)44(3,41)42/h5-12,20-21,25,28H,4,13-19H2,1-3H3/t28-/m1/s1
InChIKey
KAKJJTGEJYQYHN-MUUNZHRXSA-N
Compound name
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-(4-methylsulfonylphenyl)-3-(3,4,5-trifluorophenyl)propyl]piperidin-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.2096 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.21688 247.8
[M+Na]+ 673.19882 249.8
[M-H]- 649.20232 253.4
[M+NH4]+ 668.24342 246.7
[M+K]+ 689.17276 243.1
[M+H-H2O]+ 633.20686 233.9
[M+HCOO]- 695.20780 247.8
[M+CH3COO]- 709.22345 268.6
[M+Na-2H]- 671.18427 243.2
[M]+ 650.20905 248.0
[M]- 650.21015 248.0
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.