CID 5280876

136696-10-1

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O

InChI

InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1

InChIKey

SJVWVCVZWMJXOK-NOJHDUNKSA-N

Compound name

(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid

Related CIDs

2D Structure

4
Annotation Hits: 2
References: 48
Patents: 334.21442 Da
Monoisotopic Mass: 4.1
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]+	335.22170	187.5
[M+Na]+	357.20364	189.3
[M-H]-	333.20714	182.8
[M+NH4]+	352.24824	199.6
[M+K]+	373.17758	183.4
[M+H-H2O]+	317.21168	181.1
[M+HCOO]-	379.21262	202.9
[M+CH3COO]-	393.22827	206.7
[M+Na-2H]-	355.18909	182.7
[M]+	334.21387	189.6
[M]-	334.21497	189.6

Literature stripe

Patent stripe