CID 3076115

Brn 4225601

Structural Information

Molecular Formula
C46H40N4O8
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC3=C(C=C2)N=C(C4=C(C=CC(=C4)NC(=O)C5=CC(=C(C(=C5)OC)OC)OC)N=C3C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C46H40N4O8/c1-53-37-21-29(22-38(54-2)43(37)57-5)45(51)47-31-17-19-35-33(25-31)41(27-13-9-7-10-14-27)50-36-20-18-32(26-34(36)42(49-35)28-15-11-8-12-16-28)48-46(52)30-23-39(55-3)44(58-6)40(24-30)56-4/h7-26H,1-6H3,(H,47,51)(H,48,52)
InChIKey
GJMIBMBJNAVYPW-UHFFFAOYSA-N
Compound name
N-[6,12-diphenyl-2-[(3,4,5-trimethoxybenzoyl)amino]benzo[c][1,5]benzodiazocin-8-yl]-3,4,5-trimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.2846 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.29188 228.1
[M+Na]+ 799.27382 230.0
[M-H]- 775.27732 233.7
[M+NH4]+ 794.31842 224.3
[M+K]+ 815.24776 229.5
[M+H-H2O]+ 759.28186 218.1
[M+HCOO]- 821.28280 233.1
[M+CH3COO]- 835.29845 227.0
[M+Na-2H]- 797.25927 223.6
[M]+ 776.28405 230.8
[M]- 776.28515 230.8
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.