CID 5807986

Refchem:1092793

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

C/C=C/C#CC#CC(C(/C=C/CCCO)O)O

InChI

InChI=1S/C14H18O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11,13-17H,6,9,12H2,1H3/b3-2+,11-8+

InChIKey

RKOQCMNXJZJWBU-FWTOVJONSA-N

Compound name

(4E,12E)-tetradeca-4,12-dien-8,10-diyne-1,6,7-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 234.1256 Da
Monoisotopic Mass: 1.0
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]+	235.13288	166.2
[M+Na]+	257.11482	173.8
[M-H]-	233.11832	164.2
[M+NH4]+	252.15942	176.8
[M+K]+	273.08876	169.2
[M+H-H2O]+	217.12286	153.1
[M+HCOO]-	279.12380	171.6
[M+CH3COO]-	293.13945	209.2
[M+Na-2H]-	255.10027	163.8
[M]+	234.12505	157.1
[M]-	234.12615	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe