CID 479874

Chembl328088

Structural Information

Molecular Formula
C28H40N2O2S
SMILES
CN(CC(CCN1CCC(CC1)C2=CC=CC=C2)C3CCCCC3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C28H40N2O2S/c1-29(33(31,32)28-15-9-4-10-16-28)23-27(25-13-7-3-8-14-25)19-22-30-20-17-26(18-21-30)24-11-5-2-6-12-24/h2,4-6,9-12,15-16,25-27H,3,7-8,13-14,17-23H2,1H3
InChIKey
XTWSQGXILYNBTF-UHFFFAOYSA-N
Compound name
N-[2-cyclohexyl-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

468.28104 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.28832 212.9
[M+Na]+ 491.27026 210.4
[M-H]- 467.27376 221.4
[M+NH4]+ 486.31486 218.4
[M+K]+ 507.24420 205.2
[M+H-H2O]+ 451.27830 200.9
[M+HCOO]- 513.27924 220.0
[M+CH3COO]- 527.29489 236.8
[M+Na-2H]- 489.25571 210.1
[M]+ 468.28049 206.8
[M]- 468.28159 206.8
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

patents stripe