CID 3011737

Benzeneacetamide, n-ethyl-n-[1-[3-(3-fluorophenyl)-3-[1-(3-pyridinylmethyl)-4-piperidinyl]propyl]-4-piperidinyl]-4-(methylsulfonyl)-

Structural Information

Molecular Formula
C36H47FN4O3S
SMILES
CCN(C1CCN(CC1)CCC(C2CCN(CC2)CC3=CN=CC=C3)C4=CC(=CC=C4)F)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C36H47FN4O3S/c1-3-41(36(42)24-28-9-11-34(12-10-28)45(2,43)44)33-15-21-39(22-16-33)23-17-35(31-7-4-8-32(37)25-31)30-13-19-40(20-14-30)27-29-6-5-18-38-26-29/h4-12,18,25-26,30,33,35H,3,13-17,19-24,27H2,1-2H3
InChIKey
VPRDWMANGWTNDR-UHFFFAOYSA-N
Compound name
N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.33527 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.34255 250.9
[M+Na]+ 657.32449 248.0
[M-H]- 633.32799 258.0
[M+NH4]+ 652.36909 246.3
[M+K]+ 673.29843 241.0
[M+H-H2O]+ 617.33253 234.9
[M+HCOO]- 679.33347 251.9
[M+CH3COO]- 693.34912 268.0
[M+Na-2H]- 655.30994 244.5
[M]+ 634.33472 245.6
[M]- 634.33582 245.6
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.