CID 45051219

8-(4-nitrobenzoyl)-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
C26H18N4O5
SMILES
C1=CC=C(C=C1)N2C(=O)C3C(C2=O)C(N4C3C5=CC=CC=C5C=N4)C(=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C26H18N4O5/c31-24(15-10-12-18(13-11-15)30(34)35)23-21-20(22-19-9-5-4-6-16(19)14-27-29(22)23)25(32)28(26(21)33)17-7-2-1-3-8-17/h1-14,20-23H
InChIKey
FKQXHSGGLZJAFP-UHFFFAOYSA-N
Compound name
11-(4-nitrobenzoyl)-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

466.12772 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.13500 208.8
[M+Na]+ 489.11694 213.6
[M-H]- 465.12044 217.7
[M+NH4]+ 484.16154 216.8
[M+K]+ 505.09088 203.4
[M+H-H2O]+ 449.12498 201.9
[M+HCOO]- 511.12592 222.5
[M+CH3COO]- 525.14157 230.8
[M+Na-2H]- 487.10239 209.2
[M]+ 466.12717 206.3
[M]- 466.12827 206.3
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.