CID 476258

Chembl433258

Structural Information

Molecular Formula
C16H15N5O
SMILES
CCN1C2=C(C=CC(=O)N2)N3C(=CN=C3C4=C1N=CC=C4)C
InChI
InChI=1S/C16H15N5O/c1-3-20-14-11(5-4-8-17-14)15-18-9-10(2)21(15)12-6-7-13(22)19-16(12)20/h4-9H,3H2,1-2H3,(H,19,22)
InChIKey
SXKMBNRLNQAXTK-UHFFFAOYSA-N
Compound name
13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,17-heptaen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.12766 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13494 171.7
[M+Na]+ 316.11688 184.3
[M-H]- 292.12038 173.3
[M+NH4]+ 311.16148 184.8
[M+K]+ 332.09082 180.2
[M+H-H2O]+ 276.12492 161.4
[M+HCOO]- 338.12586 186.1
[M+CH3COO]- 352.14151 182.0
[M+Na-2H]- 314.10233 177.1
[M]+ 293.12711 171.6
[M]- 293.12821 171.6
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.