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]+ 425.31628 210.6
[M+Na]+ 447.29822 210.0
[M-H]- 423.30172 213.3
[M+NH4]+ 442.34282 215.9
[M+K]+ 463.27216 204.1
[M+H-H2O]+ 407.30626 198.3
[M+HCOO]- 469.30720 221.5
[M+CH3COO]- 483.32285 228.1
[M+Na-2H]- 445.28367 207.1
[M]+ 424.30845 208.4
[M]- 424.30955 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.