CID 90486684

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

Structural Information

Molecular Formula
C23H21N3O3
SMILES
CCN1C(=O)C2C(C1=O)C(N3C2C4=CC=CC=C4C=N3)C(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C23H21N3O3/c1-3-25-22(28)17-18(23(25)29)20(21(27)14-10-8-13(2)9-11-14)26-19(17)16-7-5-4-6-15(16)12-24-26/h4-12,17-20H,3H2,1-2H3
InChIKey
CRRARLBQFDLNJC-UHFFFAOYSA-N
Compound name
14-ethyl-11-(4-methylbenzoyl)-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

387.1583 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.165576 195.7
[M+Na]+ 410.147518 204.9
[M-H]- 386.151024 201.8
[M+NH4]+ 405.192123 209.7
[M+K]+ 426.121458 198.2
[M+H-H2O]+ 370.155560 186.6
[M+HCOO]- 432.156501 209.1
[M+CH3COO]- 446.172151 204.9
[M+Na-2H]- 408.132966 192.2
[M]+ 387.15775142 197.0
[M]- 387.15884858 197.0
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.