CID 14282627

Chembl3331100

Structural Information

Molecular Formula
C21H30O4
SMILES
CCC(C)C(=O)C1=C(C=C(C(=C1O)C/C=C(\C)/CCC=C(C)C)O)O
InChI
InChI=1S/C21H30O4/c1-6-15(5)20(24)19-18(23)12-17(22)16(21(19)25)11-10-14(4)9-7-8-13(2)3/h8,10,12,15,22-23,25H,6-7,9,11H2,1-5H3/b14-10+
InChIKey
YMYBAWFGDGMZLY-GXDHUFHOSA-N
Compound name
1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

346.21442 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.221696 185.9
[M+Na]+ 369.203638 190.3
[M-H]- 345.207144 184.9
[M+NH4]+ 364.248243 197.7
[M+K]+ 385.177578 185.8
[M+H-H2O]+ 329.211680 179.9
[M+HCOO]- 391.212621 199.3
[M+CH3COO]- 405.228271 212.8
[M+Na-2H]- 367.189086 178.8
[M]+ 346.21387142 187.1
[M]- 346.21496858 187.1
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

patents stripe