CID 476248

Chembl52149

Structural Information

Molecular Formula
C20H16N6
SMILES
CCN1C2=C(C=CC=N2)C3=NN=C(N3C4=C1N=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C20H16N6/c1-2-25-18-15(10-6-12-21-18)19-24-23-17(14-8-4-3-5-9-14)26(19)16-11-7-13-22-20(16)25/h3-13H,2H2,1H3
InChIKey
LPFALGFUSUWWTJ-UHFFFAOYSA-N
Compound name
13-ethyl-3-phenyl-2,4,5,11,13,15-hexazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.14365 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.15093 186.0
[M+Na]+ 363.13287 197.8
[M-H]- 339.13637 189.9
[M+NH4]+ 358.17747 195.7
[M+K]+ 379.10681 192.0
[M+H-H2O]+ 323.14091 172.6
[M+HCOO]- 385.14185 199.8
[M+CH3COO]- 399.15750 194.9
[M+Na-2H]- 361.11832 192.1
[M]+ 340.14310 185.5
[M]- 340.14420 185.5
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.