CID 210460

21263-19-4

Structural Information

Molecular Formula
C28H40N2O3
SMILES
CC(C)CCOC(CN1CCN(CC1)CC(C)C(=O)C2=CC=C(C=C2)OC)C3=CC=CC=C3
InChI
InChI=1S/C28H40N2O3/c1-22(2)14-19-33-27(24-8-6-5-7-9-24)21-30-17-15-29(16-18-30)20-23(3)28(31)25-10-12-26(32-4)13-11-25/h5-13,22-23,27H,14-21H2,1-4H3
InChIKey
AJHQQKYQYHEKQZ-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-2-methyl-3-[4-[2-(3-methylbutoxy)-2-phenylethyl]piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.3039 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.31118 215.8
[M+Na]+ 475.29312 214.7
[M-H]- 451.29662 219.8
[M+NH4]+ 470.33772 220.3
[M+K]+ 491.26706 210.7
[M+H-H2O]+ 435.30116 203.3
[M+HCOO]- 497.30210 226.2
[M+CH3COO]- 511.31775 236.5
[M+Na-2H]- 473.27857 210.2
[M]+ 452.30335 215.4
[M]- 452.30445 215.4
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.