CID 6475018

Compound np-015766

Structural Information

Molecular Formula

C₁₇H₂₄O₃

SMILES

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

InChI

InChI=1S/C17H24O3/c1-3-5-6-7-8-9-13-16(19)17(20)14-11-10-12-15(18)4-2/h4,9,13,15-20H,2-3,5-8H2,1H3/b13-9+

InChIKey

JKOCBLSUHOIHCL-UKTHLTGXSA-N

Compound name

(10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 276.17255 Da
Monoisotopic Mass: 3.0
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]+	277.17983	175.2
[M+Na]+	299.16177	181.6
[M-H]-	275.16527	172.8
[M+NH4]+	294.20637	184.5
[M+K]+	315.13571	176.9
[M+H-H2O]+	259.16981	161.7
[M+HCOO]-	321.17075	179.2
[M+CH3COO]-	335.18640	215.9
[M+Na-2H]-	297.14722	170.9
[M]+	276.17200	166.3
[M]-	276.17310	166.3

Literature stripe

literature stripe

Patent stripe

patents stripe