CID 9998118

Chembl377267

Structural Information

Molecular Formula
C20H17FN2O3
SMILES
CC1C2=C(C3=C(C(=C2C(=O)N1CC4=CC=C(C=C4)F)O)N=CC=C3)OC
InChI
InChI=1S/C20H17FN2O3/c1-11-15-16(18(24)17-14(19(15)26-2)4-3-9-22-17)20(25)23(11)10-12-5-7-13(21)8-6-12/h3-9,11,24H,10H2,1-2H3
InChIKey
LKXSEJODFICBQQ-UHFFFAOYSA-N
Compound name
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

352.1223 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.12958 183.8
[M+Na]+ 375.11152 195.1
[M-H]- 351.11502 188.2
[M+NH4]+ 370.15612 197.8
[M+K]+ 391.08546 188.4
[M+H-H2O]+ 335.11956 174.0
[M+HCOO]- 397.12050 200.1
[M+CH3COO]- 411.13615 194.3
[M+Na-2H]- 373.09697 184.5
[M]+ 352.12175 186.2
[M]- 352.12285 186.2
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