CID 113845

1-(2-acetyl-5-hydroxyphenoxy)-2-hydroxy-3-(n(sup 4)-(3,4-dimethylphenyl)piperazinyl)propane

Structural Information

Molecular Formula
C23H30N2O4
SMILES
CC1=C(C=C(C=C1)N2CCN(CC2)CC(COC3=C(C=CC(=C3)O)C(=O)C)O)C
InChI
InChI=1S/C23H30N2O4/c1-16-4-5-19(12-17(16)2)25-10-8-24(9-11-25)14-21(28)15-29-23-13-20(27)6-7-22(23)18(3)26/h4-7,12-13,21,27-28H,8-11,14-15H2,1-3H3
InChIKey
YZAAJMYIKKPJGA-UHFFFAOYSA-N
Compound name
1-[2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.22055 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.22783 199.3
[M+Na]+ 421.20977 211.3
[M+NH4]+ 416.25437 204.2
[M+K]+ 437.18371 205.4
[M-H]- 397.21327 202.4
[M+Na-2H]- 419.19522 204.3
[M]+ 398.22000 201.7
[M]- 398.22110 201.7
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.