CID 6479445

Chembl3278789

Structural Information

Molecular Formula

C₂₂H₂₄O₂

SMILES

CCC(=O)C(CC1=CC=C(C=C1)/C=C/C2=CC=CC=C2)C(=O)CC

InChI

InChI=1S/C22H24O2/c1-3-21(23)20(22(24)4-2)16-19-14-12-18(13-15-19)11-10-17-8-6-5-7-9-17/h5-15,20H,3-4,16H2,1-2H3/b11-10+

InChIKey

BFXUOMUQXURAIG-ZHACJKMWSA-N

Compound name

4-[[4-[(E)-2-phenylethenyl]phenyl]methyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 320.17764 Da
Monoisotopic Mass: 5.0
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]+	321.18492	179.9
[M+Na]+	343.16686	183.9
[M-H]-	319.17036	185.4
[M+NH4]+	338.21146	193.5
[M+K]+	359.14080	179.0
[M+H-H2O]+	303.17490	171.4
[M+HCOO]-	365.17584	199.5
[M+CH3COO]-	379.19149	210.5
[M+Na-2H]-	341.15231	179.2
[M]+	320.17709	180.9
[M]-	320.17819	180.9

Literature stripe

literature stripe

Patent stripe

patents stripe