CID 136798548

Dtxsid901020187

Structural Information

Molecular Formula
C58H56N6O8
SMILES
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=C(C=C(C=C3)OCCOC(=O)CCCCCCCCCCC(=O)OCCOC4=CC(=C(C=C4)C5=NC(=NC(=N5)C6=CC=CC=C6)C7=CC=CC=C7)O)O)C8=CC=CC=C8
InChI
InChI=1S/C58H56N6O8/c65-49-39-45(31-33-47(49)57-61-53(41-21-11-7-12-22-41)59-54(62-57)42-23-13-8-14-24-42)69-35-37-71-51(67)29-19-5-3-1-2-4-6-20-30-52(68)72-38-36-70-46-32-34-48(50(66)40-46)58-63-55(43-25-15-9-16-26-43)60-56(64-58)44-27-17-10-18-28-44/h7-18,21-28,31-34,39-40,65-66H,1-6,19-20,29-30,35-38H2
InChIKey
ZHHPLZHAFGMOKL-UHFFFAOYSA-N
Compound name
bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

964.41595 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.42323 327.5
[M+Na]+ 987.40517 344.7
[M+NH4]+ 982.44977 326.1
[M+K]+ 1003.3791 333.5
[M-H]- 963.40867 338.4
[M+Na-2H]- 985.39062 338.9
[M]+ 964.41540 333.1
[M]- 964.41650 333.1
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

patents stripe