CID 16073665

Chembl377551

Structural Information

Molecular Formula
C33H39F3N2O5S2
SMILES
CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=CC=C3)C(F)(F)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C33H39F3N2O5S2/c1-4-38(32(39)22-24-8-12-29(13-9-24)44(2,40)41)28-16-19-37(20-17-28)21-18-31(25-10-14-30(15-11-25)45(3,42)43)26-6-5-7-27(23-26)33(34,35)36/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1
InChIKey
QZVKMTXFSIOGOY-WJOKGBTCSA-N
Compound name
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.2252 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.23248 250.0
[M+Na]+ 687.21442 250.3
[M-H]- 663.21792 254.9
[M+NH4]+ 682.25902 248.0
[M+K]+ 703.18836 244.3
[M+H-H2O]+ 647.22246 236.2
[M+HCOO]- 709.22340 248.5
[M+CH3COO]- 723.23905 268.3
[M+Na-2H]- 685.19987 248.0
[M]+ 664.22465 249.1
[M]- 664.22575 249.1
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.