CID 16129766

Nsc633251

Structural Information

Molecular Formula
C81H50N2O4
SMILES
C#CC1=CC(=CC=C1)N2C(=O)C3=C(C2=O)C(=C(C(=C3C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)CC7=CC=C(C=C7)C8=C(C9=C(C(=C8C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N(C9=O)C1=CC=CC(=C1)C#C)C1=CC=CC=C1)C1=CC=CC=C1
InChI
InChI=1S/C81H50N2O4/c1-3-52-25-23-39-64(50-52)82-78(84)74-70(58-31-15-7-16-32-58)66(56-27-11-5-12-28-56)68(72(76(74)80(82)86)60-35-19-9-20-36-60)62-45-41-54(42-46-62)49-55-43-47-63(48-44-55)69-67(57-29-13-6-14-30-57)71(59-33-17-8-18-34-59)75-77(73(69)61-37-21-10-22-38-61)81(87)83(79(75)85)65-40-24-26-53(4-2)51-65/h1-2,5-48,50-51H,49H2
InChIKey
PCUGFOAIDOVAPQ-UHFFFAOYSA-N
Compound name
2-(3-ethynylphenyl)-5-[4-[[4-[2-(3-ethynylphenyl)-1,3-dioxo-4,6,7-triphenylisoindol-5-yl]phenyl]methyl]phenyl]-4,6,7-triphenylisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1114.3771 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.3844 291.3
[M+Na]+ 1137.3663 296.8
[M-H]- 1113.3698 296.7
[M+NH4]+ 1132.4109 277.2
[M+K]+ 1153.3403 276.6
[M+H-H2O]+ 1097.3744 267.4
[M+HCOO]- 1159.3753 286.1
[M+CH3COO]- 1173.3910 283.3
[M+Na-2H]- 1135.3518 273.4
[M]+ 1114.3766 277.2
[M]- 1114.3776 277.2
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.