CID 507943

1h-indole-7-carboximidamide, n-(2-amino-3-pyridinyl)-3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-fluoro-

Structural Information

Molecular Formula
C27H24FN7O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=NC5=C(N=CC=C5)N)N
InChI
InChI=1S/C27H24FN7O3/c28-19-9-8-17(24(29)33-20-7-4-10-31-25(20)30)22-21(19)18(15-32-22)23(36)27(38)35-13-11-34(12-14-35)26(37)16-5-2-1-3-6-16/h1-10,15,32H,11-14H2,(H2,29,33)(H2,30,31)
InChIKey
PGCDWNOUBSJWQE-UHFFFAOYSA-N
Compound name
N'-(2-aminopyridin-3-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

513.19244 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.19972 217.3
[M+Na]+ 536.18166 220.8
[M-H]- 512.18516 223.9
[M+NH4]+ 531.22626 218.1
[M+K]+ 552.15560 213.9
[M+H-H2O]+ 496.18970 203.8
[M+HCOO]- 558.19064 230.0
[M+CH3COO]- 572.20629 221.8
[M+Na-2H]- 534.16711 215.0
[M]+ 513.19189 210.9
[M]- 513.19299 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.