CID 90486678

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

Structural Information

Molecular Formula
C22H19N3O3
SMILES
CCN1C(=O)C2C(C1=O)C(N3C2C4=CC=CC=C4C=N3)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C22H19N3O3/c1-2-24-21(27)16-17(22(24)28)19(20(26)13-8-4-3-5-9-13)25-18(16)15-11-7-6-10-14(15)12-23-25/h3-12,16-19H,2H2,1H3
InChIKey
PBJPAKOPDJDHSZ-UHFFFAOYSA-N
Compound name
11-benzoyl-14-ethyl-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

373.14264 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14992 190.6
[M+Na]+ 396.13186 199.4
[M-H]- 372.13536 196.5
[M+NH4]+ 391.17646 204.9
[M+K]+ 412.10580 192.8
[M+H-H2O]+ 356.13990 181.3
[M+HCOO]- 418.14084 204.4
[M+CH3COO]- 432.15649 199.9
[M+Na-2H]- 394.11731 188.3
[M]+ 373.14209 191.1
[M]- 373.14319 191.1
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.