PubChemLite - Brn 5193325 (C36H38N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=C(C=CC3=C2C(=C(O3)CN4CCN(CC4)C5=CC=CC=C5)C6=CC=CC=C6)O)C7=CC=CC=C7

InChI

InChI=1S/C36H38N4O2/c41-32-16-17-33-36(31(32)26-37-18-22-39(23-19-37)29-12-6-2-7-13-29)35(28-10-4-1-5-11-28)34(42-33)27-38-20-24-40(25-21-38)30-14-8-3-9-15-30/h1-17,41H,18-27H2

InChIKey

GXZYCRMIZLDAEK-UHFFFAOYSA-N

Compound name

3-phenyl-2,4-bis[(4-phenylpiperazin-1-yl)methyl]-1-benzofuran-5-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	559.30678	238.3
[M+Na]+	581.28872	240.2
[M-H]-	557.29222	249.1
[M+NH4]+	576.33332	235.2
[M+K]+	597.26266	230.9
[M+H-H2O]+	541.29676	220.8
[M+HCOO]-	603.29770	244.5
[M+CH3COO]-	617.31335	240.7
[M+Na-2H]-	579.27417	233.0
[M]+	558.29895	231.0
[M]-	558.30005	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.30678

238.3

[M+Na]+

581.28872

240.2

[M-H]-

557.29222

249.1

[M+NH4]+

576.33332

235.2

[M+K]+

597.26266

230.9

[M+H-H2O]+

541.29676

220.8

[M+HCOO]-

603.29770

244.5

[M+CH3COO]-

617.31335

240.7

[M+Na-2H]-

579.27417

233.0

[M]+

558.29895

231.0

[M]-

558.30005

231.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Brn 5193325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe