CID 484578

Chembl113072

Structural Information

Molecular Formula
C29H41N3O3S
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)S(=O)(=O)C)C3(CCN(CC3)C(=O)C4=C(C=CC=C4C)C)C
InChI
InChI=1S/C29H41N3O3S/c1-21-8-7-9-22(2)27(21)28(33)30-16-14-29(5,15-17-30)31-18-19-32(23(3)20-31)24(4)25-10-12-26(13-11-25)36(6,34)35/h7-13,23-24H,14-20H2,1-6H3/t23-,24-/m0/s1
InChIKey
IICSHLLWAXMCEQ-ZEQRLZLVSA-N
Compound name
(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

511.28687 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.29415 224.0
[M+Na]+ 534.27609 226.9
[M-H]- 510.27959 230.7
[M+NH4]+ 529.32069 228.0
[M+K]+ 550.25003 221.3
[M+H-H2O]+ 494.28413 212.5
[M+HCOO]- 556.28507 225.9
[M+CH3COO]- 570.30072 244.2
[M+Na-2H]- 532.26154 218.4
[M]+ 511.28632 221.4
[M]- 511.28742 221.4
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.