CID 206339

(+-)-(2-(3-(4-(3,4-dimethylphenyl)-1-piperazinyl)-2-hydroxypropoxy)phenyl)phenylmethanone

Structural Information

Molecular Formula
C28H32N2O3
SMILES
CC1=C(C=C(C=C1)N2CCN(CC2)CC(COC3=CC=CC=C3C(=O)C4=CC=CC=C4)O)C
InChI
InChI=1S/C28H32N2O3/c1-21-12-13-24(18-22(21)2)30-16-14-29(15-17-30)19-25(31)20-33-27-11-7-6-10-26(27)28(32)23-8-4-3-5-9-23/h3-13,18,25,31H,14-17,19-20H2,1-2H3
InChIKey
BZADLRLFYLYWJD-UHFFFAOYSA-N
Compound name
[2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.2413 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.24858 211.7
[M+Na]+ 467.23052 213.7
[M-H]- 443.23402 218.6
[M+NH4]+ 462.27512 215.8
[M+K]+ 483.20446 207.4
[M+H-H2O]+ 427.23856 198.5
[M+HCOO]- 489.23950 223.6
[M+CH3COO]- 503.25515 231.3
[M+Na-2H]- 465.21597 208.7
[M]+ 444.24075 208.5
[M]- 444.24185 208.5
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.