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

47
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 302.9
[M+Na]+ 987.40517 296.4
[M-H]- 963.40867 311.5
[M+NH4]+ 982.44977 277.4
[M+K]+ 1003.3791 289.3
[M+H-H2O]+ 947.41321 278.4
[M+HCOO]- 1009.4142 303.7
[M+CH3COO]- 1023.4298 296.2
[M+Na-2H]- 985.39062 298.6
[M]+ 964.41540 304.1
[M]- 964.41650 304.1
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