CID 476256

Chembl295978

Structural Information

Molecular Formula
C16H15N5O
SMILES
CCN1C2=C(C=CC=N2)C3=NC=CN3C4=C1N=C(C=C4)OC
InChI
InChI=1S/C16H15N5O/c1-3-20-14-11(5-4-8-17-14)15-18-9-10-21(15)12-6-7-13(22-2)19-16(12)20/h4-10H,3H2,1-2H3
InChIKey
NFDCRGXMKWFGHX-UHFFFAOYSA-N
Compound name
13-ethyl-16-methoxy-2,5,11,13,15-pentazatetracyclo[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

1
References

0
Patents

293.12766 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13494 170.1
[M+Na]+ 316.11688 182.0
[M-H]- 292.12038 172.5
[M+NH4]+ 311.16148 183.5
[M+K]+ 332.09082 178.9
[M+H-H2O]+ 276.12492 159.1
[M+HCOO]- 338.12586 185.7
[M+CH3COO]- 352.14151 180.7
[M+Na-2H]- 314.10233 176.7
[M]+ 293.12711 171.8
[M]- 293.12821 171.8
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.