CID 363328

Nsc628185

Structural Information

Molecular Formula
C36H25N3O4
SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC5C6C(C42C7C5C(=O)N(C7=O)C8=CC=CC=C8)C(=O)N(C6=O)C9=CC=CC=C9
InChI
InChI=1S/C36H25N3O4/c40-32-28-25-20-26-24-18-10-11-19-27(24)39(23-16-8-3-9-17-23)36(26,30(28)34(42)37(32)21-12-4-1-5-13-21)31-29(25)33(41)38(35(31)43)22-14-6-2-7-15-22/h1-20,25,28-31H
InChIKey
HDECCIGJLYSZPJ-UHFFFAOYSA-N
Compound name
2,14,19-triphenyl-2,14,19-triazahexacyclo[9.5.5.01,9.03,8.012,16.017,21]henicosa-3,5,7,9-tetraene-13,15,18,20-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.1845 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.19178 217.1
[M+Na]+ 586.17372 222.1
[M-H]- 562.17722 228.6
[M+NH4]+ 581.21832 228.0
[M+K]+ 602.14766 214.1
[M+H-H2O]+ 546.18176 202.8
[M+HCOO]- 608.18270 222.9
[M+CH3COO]- 622.19835 222.5
[M+Na-2H]- 584.15917 211.1
[M]+ 563.18395 218.0
[M]- 563.18505 218.0
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.