CID 3069856

85418-58-2

Structural Information

Molecular Formula
C27H34N2O3
SMILES
CCOC(CN1CCN(CC1)CC23C(CCCC2=O)C4=CC=CC=C4O3)C5=CC=CC=C5
InChI
InChI=1S/C27H34N2O3/c1-2-31-25(21-9-4-3-5-10-21)19-28-15-17-29(18-16-28)20-27-23(12-8-14-26(27)30)22-11-6-7-13-24(22)32-27/h3-7,9-11,13,23,25H,2,8,12,14-20H2,1H3
InChIKey
DTRSFZWMPMDWIN-UHFFFAOYSA-N
Compound name
4a-[[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]methyl]-1,2,3,9b-tetrahydrodibenzofuran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.25696 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.26424 208.7
[M+Na]+ 457.24618 210.6
[M-H]- 433.24968 215.3
[M+NH4]+ 452.29078 218.3
[M+K]+ 473.22012 205.8
[M+H-H2O]+ 417.25422 196.3
[M+HCOO]- 479.25516 217.2
[M+CH3COO]- 493.27081 214.5
[M+Na-2H]- 455.23163 206.7
[M]+ 434.25641 204.5
[M]- 434.25751 204.5
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.