CID 479868

Chembl91892

Structural Information

Molecular Formula
C30H38N2O2S
SMILES
CC1=CC(=CC(=C1)C(CCN2CCC(CC2)C3=CC=CC=C3)CN(C)S(=O)(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C30H38N2O2S/c1-24-20-25(2)22-29(21-24)28(23-31(3)35(33,34)30-12-8-5-9-13-30)16-19-32-17-14-27(15-18-32)26-10-6-4-7-11-26/h4-13,20-22,27-28H,14-19,23H2,1-3H3
InChIKey
BKTOTQWPSFOSNZ-UHFFFAOYSA-N
Compound name
N-[2-(3,5-dimethylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

490.2654 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.27268 220.9
[M+Na]+ 513.25462 222.2
[M-H]- 489.25812 231.0
[M+NH4]+ 508.29922 226.2
[M+K]+ 529.22856 216.0
[M+H-H2O]+ 473.26266 208.6
[M+HCOO]- 535.26360 231.3
[M+CH3COO]- 549.27925 243.8
[M+Na-2H]- 511.24007 218.4
[M]+ 490.26485 220.2
[M]- 490.26595 220.2
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