CID 53004

Brn 5195275

Structural Information

Molecular Formula
C36H37ClN4O
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)C(=C(O3)CN4CCN(CC4)C5=CC=CC=C5)C6=CC=C(C=C6)Cl)C7=CC=CC=C7
InChI
InChI=1S/C36H37ClN4O/c37-30-14-12-29(13-15-30)36-33-16-11-28(26-38-17-21-40(22-18-38)31-7-3-1-4-8-31)25-34(33)42-35(36)27-39-19-23-41(24-20-39)32-9-5-2-6-10-32/h1-16,25H,17-24,26-27H2
InChIKey
PHEJUUMPYCGEDK-UHFFFAOYSA-N
Compound name
1-[[3-(4-chlorophenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-6-yl]methyl]-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.26556 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.27284 245.0
[M+Na]+ 599.25478 248.3
[M-H]- 575.25828 256.3
[M+NH4]+ 594.29938 242.8
[M+K]+ 615.22872 238.0
[M+H-H2O]+ 559.26282 226.5
[M+HCOO]- 621.26376 247.8
[M+CH3COO]- 635.27941 247.5
[M+Na-2H]- 597.24023 238.8
[M]+ 576.26501 240.5
[M]- 576.26611 240.5
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.