9(s)-hode (C18H32O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1

InChIKey

NPDSHTNEKLQQIJ-UINYOVNOSA-N

Compound name

(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic 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]+	297.242416	180.4
[M+Na]+	319.224358	182.3
[M-H]-	295.227864	175.8
[M+NH4]+	314.268963	194.3
[M+K]+	335.198298	177.6
[M+H-H2O]+	279.232400	174.1
[M+HCOO]-	341.233341	196.5
[M+CH3COO]-	355.248991	201.6
[M+Na-2H]-	317.209806	177.5
[M]+	296.23459142	183.1
[M]-	296.23568858	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.242416

180.4

[M+Na]+

319.224358

182.3

[M-H]-

295.227864

175.8

[M+NH4]+

314.268963

194.3

[M+K]+

335.198298

177.6

[M+H-H2O]+

279.232400

174.1

[M+HCOO]-

341.233341

196.5

[M+CH3COO]-

355.248991

201.6

[M+Na-2H]-

317.209806

177.5

[M]+

296.23459142

183.1

[M]-

296.23568858

183.1

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

9(s)-hode

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe