CID 6450029

111004-08-1

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO

InChI

InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1

InChIKey

RWKJTIHNYSIIHW-MEBVTJQTSA-N

Compound name

(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid

Related CIDs

2D Structure

3
Annotation Hits: 4
References: 65
Patents: 310.21442 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]+	311.22170	181.5
[M+Na]+	333.20364	183.7
[M-H]-	309.20714	176.9
[M+NH4]+	328.24824	194.7
[M+K]+	349.17758	179.0
[M+H-H2O]+	293.21168	175.1
[M+HCOO]-	355.21262	198.1
[M+CH3COO]-	369.22827	202.1
[M+Na-2H]-	331.18909	178.8
[M]+	310.21387	184.9
[M]-	310.21497	184.9

Literature stripe

Patent stripe