CID 478465

Chembl1195154

Structural Information

Molecular Formula
C46H58N8
SMILES
C1CNCC2=CC(=CC(=N2)CNCCCN(C1)CC3=CC=C(C=C3)CN4CCCNCC5=CC(=CC(=N5)CNCCC4)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C46H58N8/c1-3-11-39(12-4-1)41-27-43-31-47-19-7-23-53(24-8-20-48-32-44(28-41)51-43)35-37-15-17-38(18-16-37)36-54-25-9-21-49-33-45-29-42(40-13-5-2-6-14-40)30-46(52-45)34-50-22-10-26-54/h1-6,11-18,27-30,47-50H,7-10,19-26,31-36H2
InChIKey
LXCJHFWTWFJMKD-UHFFFAOYSA-N
Compound name
15-phenyl-7-[[4-[(15-phenyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl)methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.47845 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.48573 240.9
[M+Na]+ 745.46767 234.1
[M-H]- 721.47117 232.8
[M+NH4]+ 740.51227 220.6
[M+K]+ 761.44161 222.7
[M+H-H2O]+ 705.47571 227.1
[M+HCOO]- 767.47665 227.8
[M+CH3COO]- 781.49230 232.7
[M+Na-2H]- 743.45312 236.7
[M]+ 722.47790 216.1
[M]- 722.47900 216.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.