CID 16073672

Chembl382436

Structural Information

Molecular Formula
C35H46N2O5S2
SMILES
CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC=CC(=C3)C(C)C)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C35H46N2O5S2/c1-6-37(35(38)24-27-10-14-32(15-11-27)43(4,39)40)31-18-21-36(22-19-31)23-20-34(30-9-7-8-29(25-30)26(2)3)28-12-16-33(17-13-28)44(5,41)42/h7-17,25-26,31,34H,6,18-24H2,1-5H3/t34-/m1/s1
InChIKey
BDQQVPFAZDRHQD-UUWRZZSWSA-N
Compound name
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-(4-methylsulfonylphenyl)-3-(3-propan-2-ylphenyl)propyl]piperidin-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.2848 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.29208 248.2
[M+Na]+ 661.27402 246.9
[M-H]- 637.27752 256.8
[M+NH4]+ 656.31862 247.2
[M+K]+ 677.24796 241.8
[M+H-H2O]+ 621.28206 236.9
[M+HCOO]- 683.28300 249.6
[M+CH3COO]- 697.29865 267.7
[M+Na-2H]- 659.25947 244.7
[M]+ 638.28425 250.9
[M]- 638.28535 250.9
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.