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 213.8
[M+Na]+ 789.38876 214.2
[M-H]- 765.39226 217.5
[M+NH4]+ 784.43336 207.5
[M+K]+ 805.36270 209.0
[M+H-H2O]+ 749.39680 201.6
[M+HCOO]- 811.39774 213.8
[M+CH3COO]- 825.41339 211.1
[M+Na-2H]- 787.37421 210.1
[M]+ 766.39899 210.0
[M]- 766.40009 210.0
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.