CID 206548

Alpha-(2,4-dimethoxyphenyl-4-(beta-(isopentyloxy)phenethyl))-1-piperazinepropanol maleate

Structural Information

Molecular Formula
C28H42N2O4
SMILES
CC(C)CCOC(CN1CCN(CC1)CCC(C2=C(C=C(C=C2)OC)OC)O)C3=CC=CC=C3
InChI
InChI=1S/C28H42N2O4/c1-22(2)13-19-34-28(23-8-6-5-7-9-23)21-30-17-15-29(16-18-30)14-12-26(31)25-11-10-24(32-3)20-27(25)33-4/h5-11,20,22,26,28,31H,12-19,21H2,1-4H3
InChIKey
JCXQNTCXTLZGDK-UHFFFAOYSA-N
Compound name
1-(2,4-dimethoxyphenyl)-3-[4-[2-(3-methylbutoxy)-2-phenylethyl]piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.31445 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.32173 220.2
[M+Na]+ 493.30367 219.4
[M-H]- 469.30717 223.2
[M+NH4]+ 488.34827 223.6
[M+K]+ 509.27761 215.5
[M+H-H2O]+ 453.31171 207.8
[M+HCOO]- 515.31265 230.1
[M+CH3COO]- 529.32830 237.2
[M+Na-2H]- 491.28912 214.6
[M]+ 470.31390 221.0
[M]- 470.31500 221.0
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.