CID 90486686

8-(2-chlorobenzoyl)-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
C22H18ClN3O3
SMILES
CCN1C(=O)C2C(C1=O)C(N3C2C4=CC=CC=C4C=N3)C(=O)C5=CC=CC=C5Cl
InChI
InChI=1S/C22H18ClN3O3/c1-2-25-21(28)16-17(22(25)29)19(20(27)14-9-5-6-10-15(14)23)26-18(16)13-8-4-3-7-12(13)11-24-26/h3-11,16-19H,2H2,1H3
InChIKey
MWJBSBULFXAXKK-UHFFFAOYSA-N
Compound name
11-(2-chlorobenzoyl)-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

407.10367 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.11095 199.1
[M+Na]+ 430.09289 209.4
[M-H]- 406.09639 205.0
[M+NH4]+ 425.13749 213.1
[M+K]+ 446.06683 201.8
[M+H-H2O]+ 390.10093 190.2
[M+HCOO]- 452.10187 208.1
[M+CH3COO]- 466.11752 208.2
[M+Na-2H]- 428.07834 195.4
[M]+ 407.10312 202.2
[M]- 407.10422 202.2
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.