CID 460861

Chembl167270

Structural Information

Molecular Formula
C18H25N3O
SMILES
CCC1=C2CN([C@H](CN3C2=C(C=C1)NC3=O)C)CC=C(C)C
InChI
InChI=1S/C18H25N3O/c1-5-14-6-7-16-17-15(14)11-20(9-8-12(2)3)13(4)10-21(17)18(22)19-16/h6-8,13H,5,9-11H2,1-4H3,(H,19,22)/t13-/m0/s1
InChIKey
YAVRZURNTUPDQJ-ZDUSSCGKSA-N
Compound name
(11S)-7-ethyl-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.19977 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.20705 173.8
[M+Na]+ 322.18899 182.7
[M-H]- 298.19249 175.5
[M+NH4]+ 317.23359 188.8
[M+K]+ 338.16293 180.0
[M+H-H2O]+ 282.19703 166.0
[M+HCOO]- 344.19797 188.3
[M+CH3COO]- 358.21362 183.7
[M+Na-2H]- 320.17444 174.5
[M]+ 299.19922 173.6
[M]- 299.20032 173.6
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.