CID 476247

Chembl296773

Structural Information

Molecular Formula
C17H18N6
SMILES
CCN1C2=C(C=CC=N2)C3=NN=C(N3C4=C1N=CC=C4)C(C)C
InChI
InChI=1S/C17H18N6/c1-4-22-15-12(7-5-9-18-15)16-21-20-14(11(2)3)23(16)13-8-6-10-19-17(13)22/h5-11H,4H2,1-3H3
InChIKey
NPEBEORKTTZTHX-UHFFFAOYSA-N
Compound name
13-ethyl-3-propan-2-yl-2,4,5,11,13,15-hexazatetracyclo[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

306.1593 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16658 175.7
[M+Na]+ 329.14852 187.3
[M-H]- 305.15202 176.9
[M+NH4]+ 324.19312 187.4
[M+K]+ 345.12246 183.5
[M+H-H2O]+ 289.15656 163.7
[M+HCOO]- 351.15750 188.7
[M+CH3COO]- 365.17315 185.2
[M+Na-2H]- 327.13397 180.7
[M]+ 306.15875 176.5
[M]- 306.15985 176.5
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.