CID 6446331

Brn 1195108

Structural Information

Molecular Formula
C36H30N6
SMILES
C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC(=N3)CC/C=C/CCC4=NC(=CC=C4)C5=CC=CC(=N5)C6=CC=CC=N6
InChI
InChI=1S/C36H30N6/c1(3-13-27-15-9-19-33(39-27)35-23-11-21-31(41-35)29-17-5-7-25-37-29)2-4-14-28-16-10-20-34(40-28)36-24-12-22-32(42-36)30-18-6-8-26-38-30/h1-2,5-12,15-26H,3-4,13-14H2/b2-1+
InChIKey
WILXDFZVFYFEJI-OWOJBTEDSA-N
Compound name
2-pyridin-2-yl-6-[6-[(E)-6-[6-(6-pyridin-2-ylpyridin-2-yl)pyridin-2-yl]hex-3-enyl]pyridin-2-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.2532 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.26048 240.5
[M+Na]+ 569.24242 262.5
[M+NH4]+ 564.28702 246.1
[M+K]+ 585.21636 248.6
[M-H]- 545.24592 251.3
[M+Na-2H]- 567.22787 257.0
[M]+ 546.25265 247.2
[M]- 546.25375 247.2
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.