CID 14287395

Schembl21786526

Structural Information

Molecular Formula

C₁₅H₂₄O₃

SMILES

CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O

InChI

InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3

InChIKey

QJOWFYQIUZMPRY-UHFFFAOYSA-N

Compound name

6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 12
References: 80
Patents: 252.17255 Da
Monoisotopic Mass: 1.9
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]+	253.17983	160.6
[M+Na]+	275.16177	165.2
[M-H]-	251.16527	160.8
[M+NH4]+	270.20637	178.4
[M+K]+	291.13571	162.8
[M+H-H2O]+	235.16981	156.3
[M+HCOO]-	297.17075	175.3
[M+CH3COO]-	311.18640	193.3
[M+Na-2H]-	273.14722	159.0
[M]+	252.17200	158.2
[M]-	252.17310	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe