CID 4365742

8-(4-fluorobenzoyl)-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
C26H18FN3O3
SMILES
C1=CC=C(C=C1)N2C(=O)C3C(C2=O)C(N4C3C5=CC=CC=C5C=N4)C(=O)C6=CC=C(C=C6)F
InChI
InChI=1S/C26H18FN3O3/c27-17-12-10-15(11-13-17)24(31)23-21-20(22-19-9-5-4-6-16(19)14-28-30(22)23)25(32)29(26(21)33)18-7-2-1-3-8-18/h1-14,20-23H
InChIKey
IVIZFPPZXFBPMZ-UHFFFAOYSA-N
Compound name
11-(4-fluorobenzoyl)-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

439.1332 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14048 206.0
[M+Na]+ 462.12242 214.8
[M-H]- 438.12592 213.8
[M+NH4]+ 457.16702 216.9
[M+K]+ 478.09636 206.7
[M+H-H2O]+ 422.13046 194.2
[M+HCOO]- 484.13140 218.3
[M+CH3COO]- 498.14705 214.0
[M+Na-2H]- 460.10787 202.0
[M]+ 439.13265 204.6
[M]- 439.13375 204.6
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.