CID 53440552

Panaxyne

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

C=CCCCCCC(C(CC#CC#C)O)O

InChI

InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2

InChIKey

WOVGAQBKTGZPTO-UHFFFAOYSA-N

Compound name

tetradec-13-en-1,3-diyne-6,7-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 220.14633 Da
Monoisotopic Mass: 2.9
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]+	221.15361	160.8
[M+Na]+	243.13555	168.3
[M-H]-	219.13905	159.6
[M+NH4]+	238.18015	172.1
[M+K]+	259.10949	164.2
[M+H-H2O]+	203.14359	147.6
[M+HCOO]-	265.14453	166.9
[M+CH3COO]-	279.16018	211.8
[M+Na-2H]-	241.12100	159.1
[M]+	220.14578	152.7
[M]-	220.14688	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe