CID 6479316

Chembl3274113

Structural Information

Molecular Formula
C22H28O4
SMILES
CC/C(=C\C=C\C1=CC2=C(C=C1)OCO2)/CCC(C(=O)CC)C(=O)CC
InChI
InChI=1S/C22H28O4/c1-4-16(10-12-18(19(23)5-2)20(24)6-3)8-7-9-17-11-13-21-22(14-17)26-15-25-21/h7-9,11,13-14,18H,4-6,10,12,15H2,1-3H3/b9-7+,16-8+
InChIKey
XENQVJFPLSBYBC-IAGJPELUSA-N
Compound name
4-[(3E,5E)-6-(1,3-benzodioxol-5-yl)-3-ethylhexa-3,5-dienyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

356.19876 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.20604 193.5
[M+Na]+ 379.18798 196.7
[M-H]- 355.19148 197.5
[M+NH4]+ 374.23258 206.0
[M+K]+ 395.16192 194.7
[M+H-H2O]+ 339.19602 186.9
[M+HCOO]- 401.19696 208.5
[M+CH3COO]- 415.21261 216.5
[M+Na-2H]- 377.17343 190.6
[M]+ 356.19821 197.9
[M]- 356.19931 197.9
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