CID 476262

Chembl288062

Structural Information

Molecular Formula
C18H20N6
SMILES
CCN1C2=C(C=CC=N2)C3=NC=C(N3C4=C1N=C(C=C4)N(C)C)C
InChI
InChI=1S/C18H20N6/c1-5-23-16-13(7-6-10-19-16)17-20-11-12(2)24(17)14-8-9-15(22(3)4)21-18(14)23/h6-11H,5H2,1-4H3
InChIKey
AEQDHFYUFMXEAL-UHFFFAOYSA-N
Compound name
13-ethyl-N,N,3-trimethyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-16-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.17496 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.182236 180.0
[M+Na]+ 343.164178 191.4
[M-H]- 319.167684 183.9
[M+NH4]+ 338.208783 193.1
[M+K]+ 359.138118 188.8
[M+H-H2O]+ 303.172220 168.5
[M+HCOO]- 365.173161 196.3
[M+CH3COO]- 379.188811 190.2
[M+Na-2H]- 341.149626 185.0
[M]+ 320.17441142 182.1
[M]- 320.17550858 182.1
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.