CID 15984047

Chembl209854

Structural Information

Molecular Formula
C23H20FN3O4
SMILES
C1COCCN1C(=O)C2=C3C=CC=NC3=C(C4=C2CN(C4=O)CC5=CC=C(C=C5)F)O
InChI
InChI=1S/C23H20FN3O4/c24-15-5-3-14(4-6-15)12-27-13-17-18(22(29)26-8-10-31-11-9-26)16-2-1-7-25-20(16)21(28)19(17)23(27)30/h1-7,28H,8-13H2
InChIKey
AWHRLSWFNXNGCA-UHFFFAOYSA-N
Compound name
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(morpholine-4-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

16
Patents

421.1438 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.15108 201.0
[M+Na]+ 444.13302 208.1
[M-H]- 420.13652 206.3
[M+NH4]+ 439.17762 208.0
[M+K]+ 460.10696 202.3
[M+H-H2O]+ 404.14106 188.8
[M+HCOO]- 466.14200 210.2
[M+CH3COO]- 480.15765 208.1
[M+Na-2H]- 442.11847 199.2
[M]+ 421.14325 198.1
[M]- 421.14435 198.1
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