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 198.6
[M+Na]+ 421.20977 202.2
[M-H]- 397.21327 202.2
[M+NH4]+ 416.25437 205.1
[M+K]+ 437.18371 197.5
[M+H-H2O]+ 381.21781 188.0
[M+HCOO]- 443.21875 210.0
[M+CH3COO]- 457.23440 221.8
[M+Na-2H]- 419.19522 194.9
[M]+ 398.22000 196.9
[M]- 398.22110 196.9
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.