CID 366054

Nsc634228

Structural Information

Molecular Formula
C58H38O2
SMILES
C1=CC=C(C=C1)C2=C(C(=O)C(=C2C3=CC=C(C=C3)C4=CC=C(C=C4)C5=C(C(=O)C(=C5C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1
InChI
InChI=1S/C58H38O2/c59-57-53(43-23-11-3-12-24-43)49(41-19-7-1-8-20-41)51(55(57)45-27-15-5-16-28-45)47-35-31-39(32-36-47)40-33-37-48(38-34-40)52-50(42-21-9-2-10-22-42)54(44-25-13-4-14-26-44)58(60)56(52)46-29-17-6-18-30-46/h1-38H
InChIKey
BCZAREHQAGMISD-UHFFFAOYSA-N
Compound name
3-[4-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]phenyl]-2,4,5-triphenylcyclopenta-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.2872 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.29448 289.5
[M+Na]+ 789.27642 292.0
[M-H]- 765.27992 314.0
[M+NH4]+ 784.32102 284.3
[M+K]+ 805.25036 282.0
[M+H-H2O]+ 749.28446 271.3
[M+HCOO]- 811.28540 304.6
[M+CH3COO]- 825.30105 290.9
[M+Na-2H]- 787.26187 276.3
[M]+ 766.28665 284.6
[M]- 766.28775 284.6
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.