CID 131752801

9,10-epoxy-1,4-heptadecadien-6-yn-3-ol

Structural Information

Molecular Formula

C₁₇H₂₆O₂

SMILES

CCCCCCCC1C(O1)CC#C/C=C\C(C=C)O

InChI

InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,9,12,15-18H,2-3,5-7,10,13-14H2,1H3/b12-9-

InChIKey

AOXSLJSDFVRCQA-XFXZXTDPSA-N

Compound name

(4Z)-8-(3-heptyloxiran-2-yl)octa-1,4-dien-6-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 262.19327 Da
Monoisotopic Mass: 4.7
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]+	263.20055	156.4
[M+Na]+	285.18249	169.1
[M-H]-	261.18599	160.1
[M+NH4]+	280.22709	167.7
[M+K]+	301.15643	161.6
[M+H-H2O]+	245.19053	146.6
[M+HCOO]-	307.19147	171.6
[M+CH3COO]-	321.20712	205.4
[M+Na-2H]-	283.16794	159.3
[M]+	262.19272	158.4
[M]-	262.19382	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe