CID 3076113

Brn 4221221

Structural Information

Molecular Formula
C42H32N4O2
SMILES
COC1=CC=C(C=C1)C=NC2=CC3=C(C=C2)N=C(C4=C(C=CC(=C4)N=CC5=CC=C(C=C5)OC)N=C3C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C42H32N4O2/c1-47-35-19-13-29(14-20-35)27-43-33-17-23-39-37(25-33)41(31-9-5-3-6-10-31)46-40-24-18-34(44-28-30-15-21-36(48-2)22-16-30)26-38(40)42(45-39)32-11-7-4-8-12-32/h3-28H,1-2H3
InChIKey
JBOFXJBLDQALRY-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.2525 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.25978 217.2
[M+Na]+ 647.24172 223.6
[M+NH4]+ 642.28632 219.2
[M+K]+ 663.21566 217.9
[M-H]- 623.24522 221.2
[M+Na-2H]- 645.22717 220.2
[M]+ 624.25195 219.4
[M]- 624.25305 219.4
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.