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]+ 292.155676 171.5
[M+Na]+ 314.137618 183.2
[M-H]- 290.141124 173.7
[M+NH4]+ 309.182223 185.1
[M+K]+ 330.111558 179.2
[M+H-H2O]+ 274.145660 160.5
[M+HCOO]- 336.146601 186.7
[M+CH3COO]- 350.162251 181.9
[M+Na-2H]- 312.123066 177.5
[M]+ 291.14785142 172.3
[M]- 291.14894858 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.