PubChemLite - 12(s)-hete (C20H32O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1

InChIKey

ZNHVWPKMFKADKW-LQWMCKPYSA-N

Compound name

(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic 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]+	321.24242	186.3
[M+Na]+	343.22436	188.1
[M-H]-	319.22786	181.5
[M+NH4]+	338.26896	199.2
[M+K]+	359.19830	181.7
[M+H-H2O]+	303.23240	179.9
[M+HCOO]-	365.23334	202.2
[M+CH3COO]-	379.24899	204.7
[M+Na-2H]-	341.20981	182.5
[M]+	320.23459	188.2
[M]-	320.23569	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

186.3

[M+Na]+

343.22436

188.1

[M-H]-

319.22786

181.5

[M+NH4]+

338.26896

199.2

[M+K]+

359.19830

181.7

[M+H-H2O]+

303.23240

179.9

[M+HCOO]-

365.23334

202.2

[M+CH3COO]-

379.24899

204.7

[M+Na-2H]-

341.20981

182.5

[M]+

320.23459

188.2

[M]-

320.23569

188.2

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

12(s)-hete

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe