CID 3011718

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

Structural Information

Molecular Formula
C36H46N4O4S
SMILES
CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CC=CC=C4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C36H46N4O4S/c1-3-40(35(41)28-29-14-16-33(17-15-29)45(2,43)44)32-18-21-37(22-19-32)23-20-34(30-10-6-4-7-11-30)38-24-26-39(27-25-38)36(42)31-12-8-5-9-13-31/h4-17,32,34H,3,18-28H2,1-2H3
InChIKey
LNZHUVXHGYGHKQ-UHFFFAOYSA-N
Compound name
N-[1-[3-(4-benzoylpiperazin-1-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

630.324 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.33128 247.0
[M+Na]+ 653.31322 242.9
[M-H]- 629.31672 255.3
[M+NH4]+ 648.35782 242.2
[M+K]+ 669.28716 237.5
[M+H-H2O]+ 613.32126 232.4
[M+HCOO]- 675.32220 248.6
[M+CH3COO]- 689.33785 266.1
[M+Na-2H]- 651.29867 241.8
[M]+ 630.32345 242.4
[M]- 630.32455 242.4
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.