CID 460879

Chembl167814

Structural Information

Molecular Formula
C18H26N4O
SMILES
CCC(=CCN1CC2=C3C(=CN=C2C)NC(=O)N3CC1C)CC
InChI
InChI=1S/C18H26N4O/c1-5-14(6-2)7-8-21-11-15-13(4)19-9-16-17(15)22(10-12(21)3)18(23)20-16/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,20,23)
InChIKey
PSMFJKOTMICIEL-UHFFFAOYSA-N
Compound name
10-(3-ethylpent-2-enyl)-7,11-dimethyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.21066 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.21794 178.8
[M+Na]+ 337.19988 187.8
[M-H]- 313.20338 179.2
[M+NH4]+ 332.24448 191.8
[M+K]+ 353.17382 184.9
[M+H-H2O]+ 297.20792 169.5
[M+HCOO]- 359.20886 192.0
[M+CH3COO]- 373.22451 187.9
[M+Na-2H]- 335.18533 179.3
[M]+ 314.21011 179.0
[M]- 314.21121 179.0
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.