CID 507893

Schembl6444120

Structural Information

Molecular Formula
C24H20FN5O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=CN=CN5
InChI
InChI=1S/C24H20FN5O3/c25-18-7-6-16(19-13-26-14-28-19)21-20(18)17(12-27-21)22(31)24(33)30-10-8-29(9-11-30)23(32)15-4-2-1-3-5-15/h1-7,12-14,27H,8-11H2,(H,26,28)
InChIKey
XXDORTCOSDAKCY-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-imidazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

445.15503 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.16231 202.1
[M+Na]+ 468.14425 207.6
[M-H]- 444.14775 206.4
[M+NH4]+ 463.18885 206.2
[M+K]+ 484.11819 199.8
[M+H-H2O]+ 428.15229 189.7
[M+HCOO]- 490.15323 211.3
[M+CH3COO]- 504.16888 207.8
[M+Na-2H]- 466.12970 197.2
[M]+ 445.15448 196.9
[M]- 445.15558 196.9
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