CID 511308

Chembl108845

Structural Information

Molecular Formula
C29H38N2O2
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)CC4=CC=C(C=C4)C(=O)C
InChI
InChI=1S/C29H38N2O2/c1-21-6-5-7-22(2)27(21)28(33)30-18-14-29(4,15-19-30)31-16-12-25(13-17-31)20-24-8-10-26(11-9-24)23(3)32/h5-11,25H,12-20H2,1-4H3
InChIKey
PGHGXGPMAYCWGK-UHFFFAOYSA-N
Compound name
1-[4-[[1-[1-(2,6-dimethylbenzoyl)-4-methylpiperidin-4-yl]piperidin-4-yl]methyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

446.29333 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.30061 214.9
[M+Na]+ 469.28255 216.6
[M-H]- 445.28605 222.5
[M+NH4]+ 464.32715 221.9
[M+K]+ 485.25649 210.6
[M+H-H2O]+ 429.29059 202.0
[M+HCOO]- 491.29153 223.8
[M+CH3COO]- 505.30718 234.9
[M+Na-2H]- 467.26800 208.9
[M]+ 446.29278 208.2
[M]- 446.29388 208.2
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

No patent data available for this compound.