CID 476254

Chembl49334

Structural Information

Molecular Formula
C17H17N5
SMILES
CCC1=CN=C2N1C3=C(N=CC=C3)N(C4=C2C=CC=N4)CC
InChI
InChI=1S/C17H17N5/c1-3-12-11-20-16-13-7-5-9-18-15(13)21(4-2)17-14(22(12)16)8-6-10-19-17/h5-11H,3-4H2,1-2H3
InChIKey
DQULFSKIWUXDKY-UHFFFAOYSA-N
Compound name
3,13-diethyl-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

0
References

0
Patents

291.1484 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15568 171.5
[M+Na]+ 314.13762 183.2
[M-H]- 290.14112 173.7
[M+NH4]+ 309.18222 185.1
[M+K]+ 330.11156 179.2
[M+H-H2O]+ 274.14566 160.5
[M+HCOO]- 336.14660 186.7
[M+CH3COO]- 350.16225 181.9
[M+Na-2H]- 312.12307 177.5
[M]+ 291.14785 172.3
[M]- 291.14895 172.3
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.