CID 3073541

4-(diphenylmethyl)-alpha-phenyl-1-piperazinepropanol benzoate (ester)

Structural Information

Molecular Formula
C33H34N2O2
SMILES
C1CN(CCN1CCC(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H34N2O2/c36-33(30-19-11-4-12-20-30)37-31(27-13-5-1-6-14-27)21-22-34-23-25-35(26-24-34)32(28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-20,31-32H,21-26H2
InChIKey
HUPKCEAIZGDTSB-UHFFFAOYSA-N
Compound name
[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.26202 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.26930 222.3
[M+Na]+ 513.25124 220.5
[M-H]- 489.25474 231.3
[M+NH4]+ 508.29584 223.2
[M+K]+ 529.22518 213.2
[M+H-H2O]+ 473.25928 206.7
[M+HCOO]- 535.26022 233.5
[M+CH3COO]- 549.27587 225.8
[M+Na-2H]- 511.23669 220.3
[M]+ 490.26147 215.8
[M]- 490.26257 215.8
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.