PubChemLite - 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]+	335.22170	182.9
[M+Na]+	357.20364	187.8
[M-H]-	333.20714	183.9
[M+NH4]+	352.24824	189.8
[M+K]+	373.17758	181.4
[M+H-H2O]+	317.21168	175.8
[M+HCOO]-	379.21262	198.7
[M+CH3COO]-	393.22827	208.8
[M+Na-2H]-	355.18909	180.8
[M]+	334.21387	188.8
[M]-	334.21497	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

182.9

[M+Na]+

357.20364

187.8

[M-H]-

333.20714

183.9

[M+NH4]+

352.24824

189.8

[M+K]+

373.17758

181.4

[M+H-H2O]+

317.21168

175.8

[M+HCOO]-

379.21262

198.7

[M+CH3COO]-

393.22827

208.8

[M+Na-2H]-

355.18909

180.8

[M]+

334.21387

188.8

[M]-

334.21497

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

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