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 208.9
[M+Na]+ 647.24172 212.4
[M-H]- 623.24522 215.1
[M+NH4]+ 642.28632 208.4
[M+K]+ 663.21566 208.6
[M+H-H2O]+ 607.24976 199.1
[M+HCOO]- 669.25070 216.6
[M+CH3COO]- 683.26635 209.5
[M+Na-2H]- 645.22717 207.2
[M]+ 624.25195 209.1
[M]- 624.25305 209.1
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.