5,6-ep-15s-hete (C20H30O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O)O

InChI

InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1

InChIKey

YNHSGCYEQVDEOY-UZDWIPAXSA-N

Compound name

4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid

Related CIDs

2D Structure

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]+	335.221696	182.9
[M+Na]+	357.203638	187.8
[M-H]-	333.207144	183.9
[M+NH4]+	352.248243	189.8
[M+K]+	373.177578	181.4
[M+H-H2O]+	317.211680	175.8
[M+HCOO]-	379.212621	198.7
[M+CH3COO]-	393.228271	208.8
[M+Na-2H]-	355.189086	180.8
[M]+	334.21387142	188.8
[M]-	334.21496858	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.221696

182.9

[M+Na]+

357.203638

187.8

[M-H]-

333.207144

183.9

[M+NH4]+

352.248243

189.8

[M+K]+

373.177578

181.4

[M+H-H2O]+

317.211680

175.8

[M+HCOO]-

379.212621

198.7

[M+CH3COO]-

393.228271

208.8

[M+Na-2H]-

355.189086

180.8

[M]+

334.21387142

188.8

[M]-

334.21496858

188.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5,6-ep-15s-hete

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe