CID 460859

Chembl298626

Structural Information

Molecular Formula
C18H21N3O
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)C#C)NC2=O
InChI
InChI=1S/C18H21N3O/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/h1,6-8,13H,9-11H2,2-4H3,(H,19,22)/t13-/m0/s1
InChIKey
GUMIEJSGYLCYET-ZDUSSCGKSA-N
Compound name
(11S)-7-ethynyl-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

7
References

0
Patents

295.16846 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.17574 171.1
[M+Na]+ 318.15768 181.9
[M-H]- 294.16118 170.4
[M+NH4]+ 313.20228 183.8
[M+K]+ 334.13162 176.1
[M+H-H2O]+ 278.16572 157.3
[M+HCOO]- 340.16666 180.5
[M+CH3COO]- 354.18231 179.2
[M+Na-2H]- 316.14313 170.7
[M]+ 295.16791 164.7
[M]- 295.16901 164.7
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.