CID 3076116

Brn 4222958

Structural Information

Molecular Formula
C42H32N4O4
SMILES
COC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(C4=C(C=CC(=C4)NC(=O)C5=CC=C(C=C5)OC)N=C3C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C42H32N4O4/c1-49-33-19-13-29(14-20-33)41(47)43-31-17-23-37-35(25-31)39(27-9-5-3-6-10-27)46-38-24-18-32(44-42(48)30-15-21-34(50-2)22-16-30)26-36(38)40(45-37)28-11-7-4-8-12-28/h3-26H,1-2H3,(H,43,47)(H,44,48)
InChIKey
NJYMOVXWTGXQJX-UHFFFAOYSA-N
Compound name
4-methoxy-N-[2-[(4-methoxybenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.2424 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.24968 223.0
[M+Na]+ 679.23162 228.5
[M+NH4]+ 674.27622 224.3
[M+K]+ 695.20556 223.5
[M-H]- 655.23512 226.4
[M+Na-2H]- 677.21707 224.9
[M]+ 656.24185 224.8
[M]- 656.24295 224.8
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.