CID 91753952

Deoxyadlupulone

Structural Information

Molecular Formula

C₂₁H₃₀O₄

SMILES

CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O

InChI

InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3

InChIKey

VXESUOYBWMDWCJ-UHFFFAOYSA-N

Compound name

2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]butan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10
Patents: 346.21442 Da
Monoisotopic Mass: 6.3
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]+	347.221696	184.4
[M+Na]+	369.203638	189.8
[M-H]-	345.207144	183.9
[M+NH4]+	364.248243	196.6
[M+K]+	385.177578	185.4
[M+H-H2O]+	329.211680	178.9
[M+HCOO]-	391.212621	197.9
[M+CH3COO]-	405.228271	214.2
[M+Na-2H]-	367.189086	176.9
[M]+	346.21387142	186.1
[M]-	346.21496858	186.1

Literature stripe

literature stripe

Patent stripe

patents stripe