CID 496713

Nsc697646

Structural Information

Molecular Formula
C32H26N4O2
SMILES
C1C2C(C(=O)N(C2=O)C3=CC=CC=C3)C4(N1CN(N=C4C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C32H26N4O2/c37-30-27-21-34-22-35(25-17-9-3-10-18-25)33-29(23-13-5-1-6-14-23)32(34,24-15-7-2-8-16-24)28(27)31(38)36(30)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2
InChIKey
CNWWGBODRFEGRG-UHFFFAOYSA-N
Compound name
1,4,10,12-tetraphenyl-4,8,10,11-tetrazatricyclo[6.4.0.02,6]dodec-11-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.20557 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.21285 223.3
[M+Na]+ 521.19479 230.0
[M-H]- 497.19829 235.1
[M+NH4]+ 516.23939 230.1
[M+K]+ 537.16873 220.4
[M+H-H2O]+ 481.20283 207.6
[M+HCOO]- 543.20377 235.0
[M+CH3COO]- 557.21942 229.3
[M+Na-2H]- 519.18024 219.1
[M]+ 498.20502 219.1
[M]- 498.20612 219.1
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

No patent data available for this compound.