CID 10409865

Chembl379382

Structural Information

Molecular Formula
C24H15F3N2O2
SMILES
C1C2=C(C(=C3C(=C2C4=C(C=CC=C4F)F)C=CC=N3)O)C(=O)N1CC5=CC=C(C=C5)F
InChI
InChI=1S/C24H15F3N2O2/c25-14-8-6-13(7-9-14)11-29-12-16-19(21-17(26)4-1-5-18(21)27)15-3-2-10-28-22(15)23(30)20(16)24(29)31/h1-10,30H,11-12H2
InChIKey
UJQHSSFAJLJAPH-UHFFFAOYSA-N
Compound name
5-(2,6-difluorophenyl)-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

420.10855 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.11583 201.7
[M+Na]+ 443.09777 213.5
[M-H]- 419.10127 206.7
[M+NH4]+ 438.14237 212.4
[M+K]+ 459.07171 203.8
[M+H-H2O]+ 403.10581 188.4
[M+HCOO]- 465.10675 215.3
[M+CH3COO]- 479.12240 210.4
[M+Na-2H]- 441.08322 200.0
[M]+ 420.10800 199.7
[M]- 420.10910 199.7
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