CID 3011728

Benzeneacetamide, n-ethyl-4-(methylsulfonyl)-n-[1-[3-phenyl-3-[1-(phenylsulfinyl)-4-piperidinyl]propyl]-4-piperidinyl]-

Structural Information

Molecular Formula
C36H47N3O4S2
SMILES
CCN(C1CCN(CC1)CCC(C2CCN(CC2)S(=O)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C36H47N3O4S2/c1-3-39(36(40)28-29-14-16-34(17-15-29)45(2,42)43)32-20-23-37(24-21-32)25-22-35(30-10-6-4-7-11-30)31-18-26-38(27-19-31)44(41)33-12-8-5-9-13-33/h4-17,31-32,35H,3,18-28H2,1-2H3
InChIKey
REVRUPUXPLUHIZ-UHFFFAOYSA-N
Compound name
N-[1-[3-[1-(benzenesulfinyl)piperidin-4-yl]-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.3008 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.30808 246.8
[M+Na]+ 672.29002 242.8
[M-H]- 648.29352 255.3
[M+NH4]+ 667.33462 243.1
[M+K]+ 688.26396 236.7
[M+H-H2O]+ 632.29806 234.1
[M+HCOO]- 694.29900 245.2
[M+CH3COO]- 708.31465 267.0
[M+Na-2H]- 670.27547 242.1
[M]+ 649.30025 243.0
[M]- 649.30135 243.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.