CID 5282812

Hiragonic acid

Structural Information

Molecular Formula

C₁₆H₂₆O₂

SMILES

C/C=C/CC/C=C/CC/C=C/CCCCC(=O)O

InChI

InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,6-7,10-11H,4-5,8-9,12-15H2,1H3,(H,17,18)/b3-2+,7-6+,11-10+

InChIKey

ZKCRKOCVERWCLP-DJWHJZFYSA-N

Compound name

(6E,10E,14E)-hexadeca-6,10,14-trienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 858
Patents: 250.19328 Da
Monoisotopic Mass: 4.4
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]+	251.200556	165.9
[M+Na]+	273.182498	169.8
[M-H]-	249.186004	163.2
[M+NH4]+	268.227103	182.6
[M+K]+	289.156438	165.0
[M+H-H2O]+	233.190540	160.2
[M+HCOO]-	295.191481	185.3
[M+CH3COO]-	309.207131	193.9
[M+Na-2H]-	271.167946	166.0
[M]+	250.19273142	168.3
[M]-	250.19382858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe