CID 504498

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

Structural Information

Molecular Formula
C18H25N3O
SMILES
C[C@H]1CN2C3=C(C=CC(=C3CN1CC(C)(C)C=C)C)NC2=O
InChI
InChI=1S/C18H25N3O/c1-6-18(4,5)11-20-10-14-12(2)7-8-15-16(14)21(9-13(20)3)17(22)19-15/h6-8,13H,1,9-11H2,2-5H3,(H,19,22)/t13-/m0/s1
InChIKey
HLFNLSFZRFXMNC-ZDUSSCGKSA-N
Compound name
(11S)-10-(2,2-dimethylbut-3-enyl)-7,11-dimethyl-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 175.8
[M+Na]+ 322.18899 185.2
[M-H]- 298.19249 177.6
[M+NH4]+ 317.23359 190.8
[M+K]+ 338.16293 182.5
[M+H-H2O]+ 282.19703 168.5
[M+HCOO]- 344.19797 189.6
[M+CH3COO]- 358.21362 207.4
[M+Na-2H]- 320.17444 178.3
[M]+ 299.19922 175.7
[M]- 299.20032 175.7
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.