CID 45051222

8-((1,1'-biphenyl)-4-ylcarbonyl)-10-(4-methylphenyl)-11a,11b-dihydro-8h-pyrrolo(3',4':3,4)pyrrolo(2,1-a)phthalazine-9,11(8ah,10h)-dione

Structural Information

Molecular Formula
C33H25N3O3
SMILES
CC1=CC=C(C=C1)N2C(=O)C3C(C2=O)C(N4C3C5=CC=CC=C5C=N4)C(=O)C6=CC=C(C=C6)C7=CC=CC=C7
InChI
InChI=1S/C33H25N3O3/c1-20-11-17-25(18-12-20)35-32(38)27-28(33(35)39)30(36-29(27)26-10-6-5-9-24(26)19-34-36)31(37)23-15-13-22(14-16-23)21-7-3-2-4-8-21/h2-19,27-30H,1H3
InChIKey
ZXUCMIBCZCLJSI-UHFFFAOYSA-N
Compound name
14-(4-methylphenyl)-11-(4-phenylbenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.1896 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.196876 227.3
[M+Na]+ 534.178818 234.3
[M-H]- 510.182324 238.8
[M+NH4]+ 529.223423 234.4
[M+K]+ 550.152758 225.5
[M+H-H2O]+ 494.186860 214.3
[M+HCOO]- 556.187801 238.8
[M+CH3COO]- 570.203451 233.6
[M+Na-2H]- 532.164266 221.3
[M]+ 511.18905142 226.2
[M]- 511.19014858 226.2
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.