CID 479860

Chembl91413

Structural Information

Molecular Formula
C29H33F3N2O2S
SMILES
CN(CC(CCN1CCC(CC1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H33F3N2O2S/c1-33(37(35,36)28-13-6-3-7-14-28)22-26(25-11-8-12-27(21-25)29(30,31)32)17-20-34-18-15-24(16-19-34)23-9-4-2-5-10-23/h2-14,21,24,26H,15-20,22H2,1H3
InChIKey
BVIVJZQNXCSKJB-UHFFFAOYSA-N
Compound name
N-methyl-N-[4-(4-phenylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

530.2215 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.22878 225.2
[M+Na]+ 553.21072 226.7
[M-H]- 529.21422 231.1
[M+NH4]+ 548.25532 228.5
[M+K]+ 569.18466 219.8
[M+H-H2O]+ 513.21876 210.5
[M+HCOO]- 575.21970 231.3
[M+CH3COO]- 589.23535 247.1
[M+Na-2H]- 551.19617 223.3
[M]+ 530.22095 220.3
[M]- 530.22205 220.3
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.