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 210.6
[M+Na]+ 478.09289 220.1
[M-H]- 454.09639 219.4
[M+NH4]+ 473.13749 221.8
[M+K]+ 494.06683 211.5
[M+H-H2O]+ 438.10093 199.7
[M+HCOO]- 500.10187 219.3
[M+CH3COO]- 514.11752 218.7
[M+Na-2H]- 476.07834 206.6
[M]+ 455.10312 212.4
[M]- 455.10422 212.4
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.