CID 10021665

Chembl212412

Structural Information

Molecular Formula
C21H17FN2O3
SMILES
COC1=C2C(=C(C3=C1C=CC=N3)O)C(=O)N(C24CC4)CC5=CC=C(C=C5)F
InChI
InChI=1S/C21H17FN2O3/c1-27-19-14-3-2-10-23-17(14)18(25)15-16(19)21(8-9-21)24(20(15)26)11-12-4-6-13(22)7-5-12/h2-7,10,25H,8-9,11H2,1H3
InChIKey
WFIXBTKQRNWAEU-UHFFFAOYSA-N
Compound name
7'-[(4-fluorophenyl)methyl]-9'-hydroxy-5'-methoxyspiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-8'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

364.1223 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12958 189.9
[M+Na]+ 387.11152 203.0
[M-H]- 363.11502 196.5
[M+NH4]+ 382.15612 200.8
[M+K]+ 403.08546 195.2
[M+H-H2O]+ 347.11956 180.7
[M+HCOO]- 409.12050 205.6
[M+CH3COO]- 423.13615 199.8
[M+Na-2H]- 385.09697 192.0
[M]+ 364.12175 194.1
[M]- 364.12285 194.1
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