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 208.7
[M+Na]+ 679.23162 211.1
[M-H]- 655.23512 214.1
[M+NH4]+ 674.27622 207.0
[M+K]+ 695.20556 208.5
[M+H-H2O]+ 639.23966 199.6
[M+HCOO]- 701.24060 214.6
[M+CH3COO]- 715.25625 208.7
[M+Na-2H]- 677.21707 206.6
[M]+ 656.24185 208.5
[M]- 656.24295 208.5
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.