CID 3061525

1-(phenylmethyl)-4-(3-phenyl-3-(2-(phenylmethoxy)phenoxy)propyl)piperazine 2hcl hemihydrate

Structural Information

Molecular Formula
C33H36N2O2
SMILES
C1CN(CCN1CCC(C2=CC=CC=C2)OC3=CC=CC=C3OCC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C33H36N2O2/c1-4-12-28(13-5-1)26-35-24-22-34(23-25-35)21-20-31(30-16-8-3-9-17-30)37-33-19-11-10-18-32(33)36-27-29-14-6-2-7-15-29/h1-19,31H,20-27H2
InChIKey
NOVKCRPJQZXSJH-UHFFFAOYSA-N
Compound name
1-benzyl-4-[3-phenyl-3-(2-phenylmethoxyphenoxy)propyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.27768 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.28496 224.8
[M+Na]+ 515.26690 224.1
[M-H]- 491.27040 233.9
[M+NH4]+ 510.31150 226.0
[M+K]+ 531.24084 216.2
[M+H-H2O]+ 475.27494 208.5
[M+HCOO]- 537.27588 237.6
[M+CH3COO]- 551.29153 228.6
[M+Na-2H]- 513.25235 223.9
[M]+ 492.27713 220.3
[M]- 492.27823 220.3
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

patents stripe