CID 13411740

54614-64-1

Structural Information

Molecular Formula

C₁₆H₂₂O₄

SMILES

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

InChI

InChI=1S/C16H22O4/c1-9(2)5-6-11-12(17)8-14(19)15(16(11)20)13(18)7-10(3)4/h5,8,10,17,19-20H,6-7H2,1-4H3

InChIKey

LWLGKGHHVBVDKB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 278.1518 Da
Monoisotopic Mass: 4.3
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]+	279.15908	165.0
[M+Na]+	301.14102	171.5
[M-H]-	277.14452	164.8
[M+NH4]+	296.18562	179.7
[M+K]+	317.11496	168.1
[M+H-H2O]+	261.14906	159.7
[M+HCOO]-	323.15000	180.9
[M+CH3COO]-	337.16565	198.4
[M+Na-2H]-	299.12647	161.7
[M]+	278.15125	165.8
[M]-	278.15235	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe