CID 317008

Nci60_001968

Structural Information

Molecular Formula

C₁₄H₂₂O₄

SMILES

CCCC=CC=CC1CC(C(C(=O)C1CO)O)O

InChI

InChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,10-12,14-16,18H,2-3,8-9H2,1H3

InChIKey

MPOXQBRZHHNMER-UHFFFAOYSA-N

Compound name

5-hepta-1,3-dienyl-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 254.15181 Da
Monoisotopic Mass: 1.5
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]+	255.159086	160.1
[M+Na]+	277.141028	165.6
[M-H]-	253.144534	158.9
[M+NH4]+	272.185633	175.7
[M+K]+	293.114968	160.8
[M+H-H2O]+	237.149070	155.0
[M+HCOO]-	299.150011	175.5
[M+CH3COO]-	313.165661	189.3
[M+Na-2H]-	275.126476	158.7
[M]+	254.15126142	157.0
[M]-	254.15235858	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe