CID 476260

Chembl43324

Structural Information

Molecular Formula
C17H18N6
SMILES
CCN1C2=C(C=CC=N2)C3=NC=CN3C4=C1N=C(C=C4)N(C)C
InChI
InChI=1S/C17H18N6/c1-4-22-15-12(6-5-9-18-15)16-19-10-11-23(16)13-7-8-14(21(2)3)20-17(13)22/h5-11H,4H2,1-3H3
InChIKey
OTGLUIZIHPJEJZ-UHFFFAOYSA-N
Compound name
13-ethyl-N,N-dimethyl-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

306.1593 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16658 174.4
[M+Na]+ 329.14852 185.4
[M-H]- 305.15202 178.1
[M+NH4]+ 324.19312 187.8
[M+K]+ 345.12246 182.9
[M+H-H2O]+ 289.15656 162.9
[M+HCOO]- 351.15750 191.1
[M+CH3COO]- 365.17315 184.8
[M+Na-2H]- 327.13397 180.8
[M]+ 306.15875 175.9
[M]- 306.15985 175.9
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.