CID 90486679

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

Structural Information

Molecular Formula
C22H18FN3O3
SMILES
CCN1C(=O)C2C(C1=O)C(N3C2C4=CC=CC=C4C=N3)C(=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C22H18FN3O3/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
WRQLWWUUGDFNHZ-UHFFFAOYSA-N
Compound name
14-ethyl-11-(4-fluorobenzoyl)-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

391.1332 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14048 194.4
[M+Na]+ 414.12242 204.1
[M-H]- 390.12592 199.3
[M+NH4]+ 409.16702 208.2
[M+K]+ 430.09636 197.1
[M+H-H2O]+ 374.13046 184.5
[M+HCOO]- 436.13140 207.1
[M+CH3COO]- 450.14705 203.4
[M+Na-2H]- 412.10787 190.8
[M]+ 391.13265 194.4
[M]- 391.13375 194.4
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.