CID 460391

Chembl2114381

Structural Information

Molecular Formula
C16H19N5O
SMILES
CCN1C2=C(N=C(C(=C2)C)C)N(C(=O)C3=C1N=CC(=C3)N)C
InChI
InChI=1S/C16H19N5O/c1-5-21-13-6-9(2)10(3)19-15(13)20(4)16(22)12-7-11(17)8-18-14(12)21/h6-8H,5,17H2,1-4H3
InChIKey
VWHLPLLRIGGLRG-UHFFFAOYSA-N
Compound name
6-amino-2-ethyl-10,13,14-trimethyl-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.15897 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.16625 175.0
[M+Na]+ 320.14819 186.4
[M-H]- 296.15169 177.5
[M+NH4]+ 315.19279 187.2
[M+K]+ 336.12213 185.1
[M+H-H2O]+ 280.15623 165.0
[M+HCOO]- 342.15717 190.5
[M+CH3COO]- 356.17282 185.2
[M+Na-2H]- 318.13364 178.6
[M]+ 297.15842 174.4
[M]- 297.15952 174.4
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

No patent data available for this compound.