CID 10071236

Chembl377693

Structural Information

Molecular Formula
C26H21FN2O3
SMILES
CCOC1=CC=C(C=C1)C2=C3C=CC=NC3=C(C4=C2CN(C4=O)CC5=CC=C(C=C5)F)O
InChI
InChI=1S/C26H21FN2O3/c1-2-32-19-11-7-17(8-12-19)22-20-4-3-13-28-24(20)25(30)23-21(22)15-29(26(23)31)14-16-5-9-18(27)10-6-16/h3-13,30H,2,14-15H2,1H3
InChIKey
SWIBQBSOVYGWFN-UHFFFAOYSA-N
Compound name
5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

428.15363 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.16091 206.0
[M+Na]+ 451.14285 215.5
[M-H]- 427.14635 212.9
[M+NH4]+ 446.18745 216.0
[M+K]+ 467.11679 207.3
[M+H-H2O]+ 411.15089 193.9
[M+HCOO]- 473.15183 221.2
[M+CH3COO]- 487.16748 214.5
[M+Na-2H]- 449.12830 205.5
[M]+ 428.15308 207.4
[M]- 428.15418 207.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe