CID 5747741

Brn 4225674

Structural Information

Molecular Formula
C50H50N6O2
SMILES
C1N(CCN(C1)C2=CC=CC=C2)CCOC3=C/C/4=C(/N=C5/C(=C(\N=C4C=C3)/C6=CC=CC=C6)/C=C(C=C5)OCCN7CCN(CC7)C8=CC=CC=C8)\C9=CC=CC=C9
InChI
InChI=1S/C50H50N6O2/c1-5-13-39(14-6-1)49-45-37-43(57-35-33-53-25-29-55(30-26-53)41-17-9-3-10-18-41)21-23-47(45)52-50(40-15-7-2-8-16-40)46-38-44(22-24-48(46)51-49)58-36-34-54-27-31-56(32-28-54)42-19-11-4-12-20-42/h1-24,37-38H,25-36H2/b49-45-,50-46-,51-48?,51-49?,52-47?,52-50?
InChIKey
ATMCXKDVUCXZNO-KIEXQWCESA-N
Compound name
(6Z,12Z)-6,12-diphenyl-2,8-bis[2-(4-phenylpiperazin-1-yl)ethoxy]benzo[c][1,5]benzodiazocine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.39954 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.40682 229.3
[M+Na]+ 789.38876 235.4
[M+NH4]+ 784.43336 230.5
[M+K]+ 805.36270 229.6
[M-H]- 765.39226 233.0
[M+Na-2H]- 787.37421 231.4
[M]+ 766.39899 231.3
[M]- 766.40009 231.3
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.