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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	357.206036	193.5
[M+Na]+	379.187978	196.7
[M-H]-	355.191484	197.5
[M+NH4]+	374.232583	206.0
[M+K]+	395.161918	194.7
[M+H-H2O]+	339.196020	186.9
[M+HCOO]-	401.196961	208.5
[M+CH3COO]-	415.212611	216.5
[M+Na-2H]-	377.173426	190.6
[M]+	356.19821142	197.9
[M]-	356.19930858	197.9

Literature stripe

literature stripe

Patent stripe

patents stripe