CID 90486681

8-(4-bromobenzoyl)-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
C22H18BrN3O3
SMILES
CCN1C(=O)C2C(C1=O)C(N3C2C4=CC=CC=C4C=N3)C(=O)C5=CC=C(C=C5)Br
InChI
InChI=1S/C22H18BrN3O3/c1-2-25-21(28)16-17(22(25)29)19(20(27)12-7-9-14(23)10-8-12)26-18(16)15-6-4-3-5-13(15)11-24-26/h3-11,16-19H,2H2,1H3
InChIKey
KDQOSVIRCLXRBU-UHFFFAOYSA-N
Compound name
11-(4-bromobenzoyl)-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

451.05316 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.06044 203.5
[M+Na]+ 474.04238 215.3
[M-H]- 450.04588 212.0
[M+NH4]+ 469.08698 218.9
[M+K]+ 490.01632 202.8
[M+H-H2O]+ 434.05042 201.8
[M+HCOO]- 496.05136 215.5
[M+CH3COO]- 510.06701 214.2
[M+Na-2H]- 472.02783 201.5
[M]+ 451.05261 222.7
[M]- 451.05371 222.7
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.