CID 22834378

91083-54-4

Structural Information

Molecular Formula
C92H72N8O4Pb
SMILES
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OC3=CC4=C(C=C3)C5=NC6=C7C=CC(=CC7=C8N6[Pb]N9C(=NC1=NC(=N8)C2=C1C=CC(=C2)OC1=CC=C(C=C1)C(C)(C)C1=CC=CC=C1)C1=C(C9=NC4=N5)C=C(C=C1)OC1=CC=C(C=C1)C(C)(C)C1=CC=CC=C1)OC1=CC=C(C=C1)C(C)(C)C1=CC=CC=C1
InChI
InChI=1S/C92H72N8O4.Pb/c1-89(2,57-21-13-9-14-22-57)61-29-37-65(38-30-61)101-69-45-49-73-77(53-69)85-95-81(73)93-82-75-51-47-71(103-67-41-33-63(34-42-67)91(5,6)59-25-17-11-18-26-59)55-79(75)87(97-82)100-88-80-56-72(104-68-43-35-64(36-44-68)92(7,8)60-27-19-12-20-28-60)48-52-76(80)84(98-88)94-83-74-50-46-70(54-78(74)86(96-83)99-85)102-66-39-31-62(32-40-66)90(3,4)58-23-15-10-16-24-58;/h9-56H,1-8H3;/q-2;+2
InChIKey
DQDWBYWBJPOVBK-UHFFFAOYSA-N
Compound name
4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38lambda2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1560.5443 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1561.5516 271.3
[M+Na]+ 1583.5335 290.6
[M-H]- 1559.5370 275.0
[M+NH4]+ 1578.5781 278.5
[M+K]+ 1599.5075 271.9
[M+H-H2O]+ 1543.5416 254.0
[M+HCOO]- 1605.5425 279.2
[M+CH3COO]- 1619.5582 280.9
[M+Na-2H]- 1581.5190 271.5
[M]+ 1560.5438 309.9
[M]- 1560.5448 309.9
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