CID 507953

Schembl6441424

Structural Information

Molecular Formula
C21H18FN5O4
SMILES
C1CN(CCN1C(=O)C2=CC=CC=N2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=O)N
InChI
InChI=1S/C21H18FN5O4/c22-14-5-4-12(19(23)29)17-16(14)13(11-25-17)18(28)21(31)27-9-7-26(8-10-27)20(30)15-3-1-2-6-24-15/h1-6,11,25H,7-10H2,(H2,23,29)
InChIKey
DSELVFZYYAFBGT-UHFFFAOYSA-N
Compound name
4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

423.13428 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.14156 196.2
[M+Na]+ 446.12350 201.5
[M-H]- 422.12700 198.9
[M+NH4]+ 441.16810 201.0
[M+K]+ 462.09744 195.7
[M+H-H2O]+ 406.13154 184.4
[M+HCOO]- 468.13248 207.0
[M+CH3COO]- 482.14813 226.0
[M+Na-2H]- 444.10895 193.4
[M]+ 423.13373 191.4
[M]- 423.13483 191.4
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