CID 3011727

Benzeneacetamide, n-ethyl-n-[1-[3-[4-(ethylsulfinyl)-1-piperazinyl]-3-phenylpropyl]-4-piperidinyl]-4-(methylsulfonyl)-

Structural Information

Molecular Formula
C31H46N4O4S2
SMILES
CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)N3CCN(CC3)S(=O)CC)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C31H46N4O4S2/c1-4-35(31(36)25-26-11-13-29(14-12-26)41(3,38)39)28-15-18-32(19-16-28)20-17-30(27-9-7-6-8-10-27)33-21-23-34(24-22-33)40(37)5-2/h6-14,28,30H,4-5,15-25H2,1-3H3
InChIKey
AZZFDPGAPZAJPP-UHFFFAOYSA-N
Compound name
N-ethyl-N-[1-[3-(4-ethylsulfinylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.296 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.30328 236.6
[M+Na]+ 625.28522 233.7
[M-H]- 601.28872 241.9
[M+NH4]+ 620.32982 234.4
[M+K]+ 641.25916 228.0
[M+H-H2O]+ 585.29326 225.0
[M+HCOO]- 647.29420 234.2
[M+CH3COO]- 661.30985 259.8
[M+Na-2H]- 623.27067 231.6
[M]+ 602.29545 234.6
[M]- 602.29655 234.6
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.