CID 3010253

Chembl119925

Structural Information

Molecular Formula
C32H41NO3S
SMILES
CC(CC(CCN1CCC(CC1)(CCCC2=CC=CC=C2)O)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C32H41NO3S/c1-27(37(35,36)31-17-9-4-10-18-31)26-30(29-15-7-3-8-16-29)19-23-33-24-21-32(34,22-25-33)20-11-14-28-12-5-2-6-13-28/h2-10,12-13,15-18,27,30,34H,11,14,19-26H2,1H3
InChIKey
ONTDQIVDLLQOGA-UHFFFAOYSA-N
Compound name
1-[5-(benzenesulfonyl)-3-phenylhexyl]-4-(3-phenylpropyl)piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

519.2807 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.28798 228.5
[M+Na]+ 542.26992 228.0
[M-H]- 518.27342 235.1
[M+NH4]+ 537.31452 232.9
[M+K]+ 558.24386 221.1
[M+H-H2O]+ 502.27796 216.8
[M+HCOO]- 564.27890 234.7
[M+CH3COO]- 578.29455 239.0
[M+Na-2H]- 540.25537 226.5
[M]+ 519.28015 226.5
[M]- 519.28125 226.5
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.