CID 3046288

61927-03-5

Structural Information

Molecular Formula
C33H40N4O4
SMILES
C1CN(CCN1CCOC(C2=CC=CC=C2)C3=CC=CC=C3)CC(=O)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C33H40N4O4/c38-32(37-19-17-35(18-20-37)24-27-11-12-30-31(23-27)41-26-40-30)25-36-15-13-34(14-16-36)21-22-39-33(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-12,23,33H,13-22,24-26H2
InChIKey
LKNCMKRFJKKCLO-UHFFFAOYSA-N
Compound name
2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.30493 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.31221 233.5
[M+Na]+ 579.29415 231.0
[M-H]- 555.29765 241.9
[M+NH4]+ 574.33875 229.3
[M+K]+ 595.26809 226.8
[M+H-H2O]+ 539.30219 217.3
[M+HCOO]- 601.30313 236.5
[M+CH3COO]- 615.31878 235.1
[M+Na-2H]- 577.27960 227.2
[M]+ 556.30438 227.4
[M]- 556.30548 227.4
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.