CID 16129815

Nsc680088

Structural Information

Molecular Formula
C68H46Cl4
SMILES
CC1=C2C(=C(C3=C1C(=C4C(=C3Cl)C(C4(C5=CC=CC=C5)C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)Cl)C)C(=C9C(=C2Cl)C(C9(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)Cl
InChI
InChI=1S/C68H46Cl4/c1-43-53-55(63(71)59-57(61(53)69)65(45-27-11-3-12-28-45,46-29-13-4-14-30-46)67(59,49-35-19-7-20-36-49)50-37-21-8-22-38-50)44(2)56-54(43)62(70)58-60(64(56)72)68(51-39-23-9-24-40-51,52-41-25-10-26-42-52)66(58,47-31-15-5-16-32-47)48-33-17-6-18-34-48/h3-42H,1-2H3
InChIKey
NDJADNLNIJOOGX-UHFFFAOYSA-N
Compound name
4,9,13,18-tetrachloro-2,11-dimethyl-6,6,7,7,15,15,16,16-octakis-phenylpentacyclo[10.6.0.03,10.05,8.014,17]octadeca-1(12),2,4,8,10,13,17-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1002.23535 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.2426 285.5
[M+Na]+ 1025.2246 295.3
[M-H]- 1001.2281 298.3
[M+NH4]+ 1020.2692 276.1
[M+K]+ 1041.1985 291.8
[M+H-H2O]+ 985.23261 253.5
[M+HCOO]- 1047.2336 279.3
[M+CH3COO]- 1061.2492 283.8
[M+Na-2H]- 1023.2100 278.5
[M]+ 1002.2348 300.3
[M]- 1002.2359 300.3
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.