CID 206345

49646-24-4

Structural Information

Molecular Formula
C28H34N2O3
SMILES
CCC(=O)C1=C(C2=CC=CC=C2C=C1)OCC(CN3CCN(CC3)C4=CC(=C(C=C4)C)C)O
InChI
InChI=1S/C28H34N2O3/c1-4-27(32)26-12-10-22-7-5-6-8-25(22)28(26)33-19-24(31)18-29-13-15-30(16-14-29)23-11-9-20(2)21(3)17-23/h5-12,17,24,31H,4,13-16,18-19H2,1-3H3
InChIKey
FGIJSVKGUAWXFA-UHFFFAOYSA-N
Compound name
1-[1-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]naphthalen-2-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.25696 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.26424 213.9
[M+Na]+ 469.24618 216.9
[M-H]- 445.24968 218.7
[M+NH4]+ 464.29078 219.6
[M+K]+ 485.22012 210.6
[M+H-H2O]+ 429.25422 201.6
[M+HCOO]- 491.25516 224.2
[M+CH3COO]- 505.27081 234.2
[M+Na-2H]- 467.23163 210.8
[M]+ 446.25641 212.5
[M]- 446.25751 212.5
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.