CID 3884428

361366-65-6

Structural Information

Molecular Formula
C38H26N2O6
SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)N3C(=O)C4C5C=CC(C4C3=O)C6C5C(=O)N(C6=O)C7=CC=CC(=C7)C(=O)C8=CC=CC=C8
InChI
InChI=1S/C38H26N2O6/c41-33(21-9-3-1-4-10-21)23-13-7-15-25(19-23)39-35(43)29-27-17-18-28(30(29)36(39)44)32-31(27)37(45)40(38(32)46)26-16-8-14-24(20-26)34(42)22-11-5-2-6-12-22/h1-20,27-32H
InChIKey
XDQQGNXZUDBWGW-UHFFFAOYSA-N
Compound name
4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.1791 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.18638 230.9
[M+Na]+ 629.16832 232.0
[M-H]- 605.17182 241.9
[M+NH4]+ 624.21292 235.8
[M+K]+ 645.14226 226.6
[M+H-H2O]+ 589.17636 217.7
[M+HCOO]- 651.17730 235.5
[M+CH3COO]- 665.19295 234.5
[M+Na-2H]- 627.15377 224.5
[M]+ 606.17855 231.5
[M]- 606.17965 231.5
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.