CID 16073671

Chembl446187

Structural Information

Molecular Formula
C36H48N2O5S2
SMILES
CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=CC=C3)C(C)(C)C)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C36H48N2O5S2/c1-7-38(35(39)25-27-11-15-32(16-12-27)44(5,40)41)31-19-22-37(23-20-31)24-21-34(28-13-17-33(18-14-28)45(6,42)43)29-9-8-10-30(26-29)36(2,3)4/h8-18,26,31,34H,7,19-25H2,1-6H3/t34-/m1/s1
InChIKey
CKFIKNDXVHLVTD-UUWRZZSWSA-N
Compound name
N-[1-[(3R)-3-(3-tert-butylphenyl)-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

652.3005 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.30778 251.7
[M+Na]+ 675.28972 250.6
[M-H]- 651.29322 260.3
[M+NH4]+ 670.33432 250.4
[M+K]+ 691.26366 245.6
[M+H-H2O]+ 635.29776 240.4
[M+HCOO]- 697.29870 252.4
[M+CH3COO]- 711.31435 269.3
[M+Na-2H]- 673.27517 250.4
[M]+ 652.29995 254.6
[M]- 652.30105 254.6
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.