CID 214039

Alpha-(p-butylphenyl)-4-(beta-ethoxyphenethyl)-1-piperazinepropanol dihydrochloride

Structural Information

Molecular Formula
C27H40N2O2
SMILES
CCCCC1=CC=C(C=C1)C(CCN2CCN(CC2)C(CC3=CC=CC=C3)OCC)O
InChI
InChI=1S/C27H40N2O2/c1-3-5-9-23-12-14-25(15-13-23)26(30)16-17-28-18-20-29(21-19-28)27(31-4-2)22-24-10-7-6-8-11-24/h6-8,10-15,26-27,30H,3-5,9,16-22H2,1-2H3
InChIKey
LCEZRFGZZFNNAU-UHFFFAOYSA-N
Compound name
1-(4-butylphenyl)-3-[4-(1-ethoxy-2-phenylethyl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.309 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.316276 210.6
[M+Na]+ 447.298218 210.0
[M-H]- 423.301724 213.3
[M+NH4]+ 442.342823 215.9
[M+K]+ 463.272158 204.1
[M+H-H2O]+ 407.306260 198.3
[M+HCOO]- 469.307201 221.5
[M+CH3COO]- 483.322851 228.1
[M+Na-2H]- 445.283666 207.1
[M]+ 424.30845142 208.4
[M]- 424.30954858 208.4
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.