CID 11979886

5784-52-1

Structural Information

Molecular Formula
C36H29N3O3
SMILES
C=CCN1C(=O)C2=C(C1=O)C3(CC2C(=C3)C(C4=CC=CC=C4)(C5=CC=CC=N5)O)C(C6=CC=CC=C6)C7=CC=CC=N7
InChI
InChI=1S/C36H29N3O3/c1-2-21-39-33(40)30-26-22-35(32(30)34(39)41,31(24-13-5-3-6-14-24)28-17-9-11-19-37-28)23-27(26)36(42,25-15-7-4-8-16-25)29-18-10-12-20-38-29/h2-20,23,26,31,42H,1,21-22H2
InChIKey
QDDJHDSPLFELMH-UHFFFAOYSA-N
Compound name
8-(hydroxy-phenyl-pyridin-2-ylmethyl)-1-[phenyl(pyridin-2-yl)methyl]-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2(6),8-diene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.2209 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.22818 232.2
[M+Na]+ 574.21012 246.5
[M+NH4]+ 569.25472 239.8
[M+K]+ 590.18406 241.5
[M-H]- 550.21362 239.0
[M+Na-2H]- 572.19557 241.1
[M]+ 551.22035 236.4
[M]- 551.22145 236.4
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.