CID 90486677

8-((1,1'-biphenyl)-4-ylcarbonyl)-6-phenyl-7a,8-dihydro-4ah-pyrrolo(3',4':3,4)pyrrolo(1,2-b)pyridazine-5,7(4bh,6h)-dione

Structural Information

Molecular Formula
C28H21N3O3
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C3C4C(C5N3N=CC=C5)C(=O)N(C4=O)C6=CC=CC=C6
InChI
InChI=1S/C28H21N3O3/c32-26(20-15-13-19(14-16-20)18-8-3-1-4-9-18)25-24-23(22-12-7-17-29-31(22)25)27(33)30(28(24)34)21-10-5-2-6-11-21/h1-17,22-25H
InChIKey
KQSZOQSYWIEUIS-UHFFFAOYSA-N
Compound name
4-phenyl-7-(4-phenylbenzoyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.1583 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.16558 208.9
[M+Na]+ 470.14752 215.9
[M-H]- 446.15102 219.8
[M+NH4]+ 465.19212 217.9
[M+K]+ 486.12146 208.1
[M+H-H2O]+ 430.15556 196.9
[M+HCOO]- 492.15650 223.2
[M+CH3COO]- 506.17215 216.7
[M+Na-2H]- 468.13297 204.7
[M]+ 447.15775 207.2
[M]- 447.15885 207.2
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.