CID 16073673

Chembl209278

Structural Information

Molecular Formula
C33H39N3O5S2
SMILES
CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC=CC(=C3)C#N)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C33H39N3O5S2/c1-4-36(33(37)23-25-8-12-30(13-9-25)42(2,38)39)29-16-19-35(20-17-29)21-18-32(28-7-5-6-26(22-28)24-34)27-10-14-31(15-11-27)43(3,40)41/h5-15,22,29,32H,4,16-21,23H2,1-3H3/t32-/m1/s1
InChIKey
JXCAGDLNYWTTPQ-JGCGQSQUSA-N
Compound name
N-[1-[(3R)-3-(3-cyanophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

621.2331 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.24038 260.8
[M+Na]+ 644.22232 264.0
[M-H]- 620.22582 267.9
[M+NH4]+ 639.26692 260.3
[M+K]+ 660.19626 256.9
[M+H-H2O]+ 604.23036 243.6
[M+HCOO]- 666.23130 261.1
[M+CH3COO]- 680.24695 266.0
[M+Na-2H]- 642.20777 256.9
[M]+ 621.23255 257.3
[M]- 621.23365 257.3
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.