CID 90486687

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

Structural Information

Molecular Formula
C26H18ClN3O3
SMILES
C1=CC=C(C=C1)N2C(=O)C3C(C2=O)C(N4C3C5=CC=CC=C5C=N4)C(=O)C6=CC=CC=C6Cl
InChI
InChI=1S/C26H18ClN3O3/c27-19-13-7-6-12-18(19)24(31)23-21-20(22-17-11-5-4-8-15(17)14-28-30(22)23)25(32)29(26(21)33)16-9-2-1-3-10-16/h1-14,20-23H
InChIKey
VITMRZMGGLEFEX-UHFFFAOYSA-N
Compound name
11-(2-chlorobenzoyl)-14-phenyl-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

455.10367 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.11095 207.2
[M+Na]+ 478.09289 223.7
[M+NH4]+ 473.13749 215.2
[M+K]+ 494.06683 218.1
[M-H]- 454.09639 212.7
[M+Na-2H]- 476.07834 212.5
[M]+ 455.10312 211.5
[M]- 455.10422 211.5
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.