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 241.6
[M+Na]+ 569.24242 246.3
[M-H]- 545.24592 249.2
[M+NH4]+ 564.28702 235.3
[M+K]+ 585.21636 231.9
[M+H-H2O]+ 529.25046 221.6
[M+HCOO]- 591.25140 252.6
[M+CH3COO]- 605.26705 243.8
[M+Na-2H]- 567.22787 244.2
[M]+ 546.25265 238.3
[M]- 546.25375 238.3
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.