CID 16073664

Chembl378035

Structural Information

Molecular Formula
C33H42N2O6S2
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=C(C=C2)OC)C3=CC=C(C=C3)S(=O)(=O)C)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C33H42N2O6S2/c1-5-35(33(36)24-25-6-14-30(15-7-25)42(3,37)38)28-18-21-34(22-19-28)23-20-32(26-8-12-29(41-2)13-9-26)27-10-16-31(17-11-27)43(4,39)40/h6-17,28,32H,5,18-24H2,1-4H3/t32-/m0/s1
InChIKey
MFRAZCUYDKFADY-YTTGMZPUSA-N
Compound name
N-ethyl-N-[1-[(3S)-3-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.2484 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.25568 245.8
[M+Na]+ 649.23762 245.3
[M-H]- 625.24112 254.7
[M+NH4]+ 644.28222 245.2
[M+K]+ 665.21156 240.6
[M+H-H2O]+ 609.24566 234.2
[M+HCOO]- 671.24660 248.9
[M+CH3COO]- 685.26225 263.6
[M+Na-2H]- 647.22307 244.1
[M]+ 626.24785 249.6
[M]- 626.24895 249.6
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.