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]+ 321.18224 180.0
[M+Na]+ 343.16418 191.4
[M-H]- 319.16768 183.9
[M+NH4]+ 338.20878 193.1
[M+K]+ 359.13812 188.8
[M+H-H2O]+ 303.17222 168.5
[M+HCOO]- 365.17316 196.3
[M+CH3COO]- 379.18881 190.2
[M+Na-2H]- 341.14963 185.0
[M]+ 320.17441 182.1
[M]- 320.17551 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.