CID 90486682

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

Structural Information

Molecular Formula
C22H18N4O5
SMILES
CCN1C(=O)C2C(C1=O)C(N3C2C4=CC=CC=C4C=N3)C(=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H18N4O5/c1-2-24-21(28)16-17(22(24)29)19(20(27)12-7-9-14(10-8-12)26(30)31)25-18(16)15-6-4-3-5-13(15)11-23-25/h3-11,16-19H,2H2,1H3
InChIKey
OUFAZERCQOPLKE-UHFFFAOYSA-N
Compound name
14-ethyl-11-(4-nitrobenzoyl)-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

418.12772 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13500 195.5
[M+Na]+ 441.11694 208.0
[M+NH4]+ 436.16154 201.3
[M+K]+ 457.09088 208.5
[M-H]- 417.12044 198.6
[M+Na-2H]- 439.10239 196.9
[M]+ 418.12717 197.7
[M]- 418.12827 197.7
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.