CID 3010254

Chembl119588

Structural Information

Molecular Formula
C29H35NO2S
SMILES
CC(CC(CCN1CCC(CC1)C2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H35NO2S/c1-24(33(31,32)29-15-9-4-10-16-29)23-28(26-13-7-3-8-14-26)19-22-30-20-17-27(18-21-30)25-11-5-2-6-12-25/h2-16,24,27-28H,17-23H2,1H3
InChIKey
YOYKYWQOJLXSNN-UHFFFAOYSA-N
Compound name
1-[5-(benzenesulfonyl)-3-phenylhexyl]-4-phenylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.23886 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.24614 213.0
[M+Na]+ 484.22808 213.7
[M-H]- 460.23158 221.4
[M+NH4]+ 479.27268 218.6
[M+K]+ 500.20202 206.7
[M+H-H2O]+ 444.23612 201.3
[M+HCOO]- 506.23706 221.5
[M+CH3COO]- 520.25271 231.3
[M+Na-2H]- 482.21353 211.0
[M]+ 461.23831 210.1
[M]- 461.23941 210.1
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.