CID 460852

Chembl293271

Structural Information

Molecular Formula
C17H20N4O
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC=C(C)C)C#N)NC2=O
InChI
InChI=1S/C17H20N4O/c1-11(2)6-7-20-10-14-13(8-18)4-5-15-16(14)21(9-12(20)3)17(22)19-15/h4-6,12H,7,9-10H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKey
XFKIIUKARDMMDU-LBPRGKRZSA-N
Compound name
(11S)-11-methyl-10-(3-methylbut-2-enyl)-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

296.1637 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.17098 171.5
[M+Na]+ 319.15292 182.1
[M-H]- 295.15642 171.9
[M+NH4]+ 314.19752 184.4
[M+K]+ 335.12686 177.6
[M+H-H2O]+ 279.16096 157.0
[M+HCOO]- 341.16190 183.2
[M+CH3COO]- 355.17755 179.9
[M+Na-2H]- 317.13837 172.3
[M]+ 296.16315 165.7
[M]- 296.16425 165.7
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.