CID 504495

2,2-diethylbut-3-enyl(dimethyl)[?]one

Structural Information

Molecular Formula
C20H29N3O
SMILES
CCC(CC)(CN1CC2=C3C(=CC(=C2)C)NC(=O)N3C[C@@H]1C)C=C
InChI
InChI=1S/C20H29N3O/c1-6-20(7-2,8-3)13-22-12-16-9-14(4)10-17-18(16)23(11-15(22)5)19(24)21-17/h6,9-10,15H,1,7-8,11-13H2,2-5H3,(H,21,24)/t15-/m0/s1
InChIKey
NJKWLISZXUVHAP-HNNXBMFYSA-N
Compound name
(11S)-10-(2,2-diethylbut-3-enyl)-6,11-dimethyl-1,3,10-triazatricyclo[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

327.23105 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.23833 184.6
[M+Na]+ 350.22027 193.1
[M-H]- 326.22377 186.1
[M+NH4]+ 345.26487 198.5
[M+K]+ 366.19421 190.0
[M+H-H2O]+ 310.22831 176.9
[M+HCOO]- 372.22925 197.8
[M+CH3COO]- 386.24490 213.0
[M+Na-2H]- 348.20572 186.1
[M]+ 327.23050 185.2
[M]- 327.23160 185.2
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.