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]+ 442.24892 210.6
[M+Na]+ 464.23086 215.7
[M-H]- 440.23436 221.6
[M+NH4]+ 459.27546 217.3
[M+K]+ 480.20480 210.0
[M+H-H2O]+ 424.23890 198.0
[M+HCOO]- 486.23984 226.6
[M+CH3COO]- 500.25549 218.2
[M+Na-2H]- 462.21631 209.9
[M]+ 441.24109 210.5
[M]- 441.24219 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.