CID 53005

Brn 5167384

Structural Information

Molecular Formula
C28H31N3O2
SMILES
CN(C)CC1=C(C=CC2=C1C(=C(O2)CN3CCN(CC3)C4=CC=CC=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C28H31N3O2/c1-29(2)19-23-24(32)13-14-25-28(23)27(21-9-5-3-6-10-21)26(33-25)20-30-15-17-31(18-16-30)22-11-7-4-8-12-22/h3-14,32H,15-20H2,1-2H3
InChIKey
BQIVMMXLSDBMCJ-UHFFFAOYSA-N
Compound name
4-[(dimethylamino)methyl]-3-phenyl-2-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.24164 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.248916 210.6
[M+Na]+ 464.230858 215.7
[M-H]- 440.234364 221.6
[M+NH4]+ 459.275463 217.3
[M+K]+ 480.204798 210.0
[M+H-H2O]+ 424.238900 198.0
[M+HCOO]- 486.239841 226.6
[M+CH3COO]- 500.255491 218.2
[M+Na-2H]- 462.216306 209.9
[M]+ 441.24109142 210.5
[M]- 441.24218858 210.5
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.