CID 511296

Chembl110463

Structural Information

Molecular Formula
C28H38N2OS
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)CC4=CC=C(C=C4)SC
InChI
InChI=1S/C28H38N2OS/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(32-4)11-9-23/h5-11,24H,12-20H2,1-4H3
InChIKey
OQLJNIIPOOCAGL-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

450.27048 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.27776 212.6
[M+Na]+ 473.25970 215.2
[M-H]- 449.26320 220.1
[M+NH4]+ 468.30430 220.6
[M+K]+ 489.23364 208.2
[M+H-H2O]+ 433.26774 200.6
[M+HCOO]- 495.26868 218.1
[M+CH3COO]- 509.28433 218.1
[M+Na-2H]- 471.24515 206.7
[M]+ 450.26993 208.1
[M]- 450.27103 208.1
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.