CID 483726

[(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-piperidyl]methyl] propanoate

Structural Information

Molecular Formula
C30H39BrN2O3
SMILES
CCC(=O)OC(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=CC=C3C)C)C)C4=CC=C(C=C4)Br
InChI
InChI=1S/C30H39BrN2O3/c1-5-26(34)36-28(23-9-11-25(31)12-10-23)24-13-17-33(18-14-24)30(4)15-19-32(20-16-30)29(35)27-21(2)7-6-8-22(27)3/h6-12,24,28H,5,13-20H2,1-4H3
InChIKey
QVXROPRBNUUJOR-UHFFFAOYSA-N
Compound name
[(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methylpiperidin-4-yl]piperidin-4-yl]methyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.2144 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.22168 229.5
[M+Na]+ 577.20362 232.5
[M-H]- 553.20712 238.9
[M+NH4]+ 572.24822 236.3
[M+K]+ 593.17756 221.1
[M+H-H2O]+ 537.21166 224.5
[M+HCOO]- 599.21260 235.6
[M+CH3COO]- 613.22825 245.8
[M+Na-2H]- 575.18907 223.6
[M]+ 554.21385 243.0
[M]- 554.21495 243.0
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.