CID 507845

Schembl6443103

Structural Information

Molecular Formula
C21H17FN8O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=N2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NNN=N5
InChI
InChI=1S/C21H17FN8O3/c22-14-5-4-12(19-25-27-28-26-19)17-16(14)13(11-24-17)18(31)21(33)30-9-7-29(8-10-30)20(32)15-3-1-2-6-23-15/h1-6,11,24H,7-10H2,(H,25,26,27,28)
InChIKey
LNWKVKAPJBTIQL-UHFFFAOYSA-N
Compound name
1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

448.14078 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.14806 199.9
[M+Na]+ 471.13000 206.6
[M-H]- 447.13350 201.4
[M+NH4]+ 466.17460 199.9
[M+K]+ 487.10394 198.4
[M+H-H2O]+ 431.13804 186.5
[M+HCOO]- 493.13898 206.1
[M+CH3COO]- 507.15463 204.7
[M+Na-2H]- 469.11545 196.5
[M]+ 448.14023 195.4
[M]- 448.14133 195.4
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.