13(s)-hpode (C18H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1

InChIKey

JDSRHVWSAMTSSN-IRQZEAMPSA-N

Compound name

(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-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]+	313.237346	182.9
[M+Na]+	335.219288	184.7
[M-H]-	311.222794	178.3
[M+NH4]+	330.263893	196.0
[M+K]+	351.193228	180.6
[M+H-H2O]+	295.227330	176.4
[M+HCOO]-	357.228271	199.3
[M+CH3COO]-	371.243921	203.6
[M+Na-2H]-	333.204736	180.2
[M]+	312.22952142	187.1
[M]-	312.23061858	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.237346

182.9

[M+Na]+

335.219288

184.7

[M-H]-

311.222794

178.3

[M+NH4]+

330.263893

196.0

[M+K]+

351.193228

180.6

[M+H-H2O]+

295.227330

176.4

[M+HCOO]-

357.228271

199.3

[M+CH3COO]-

371.243921

203.6

[M+Na-2H]-

333.204736

180.2

[M]+

312.22952142

187.1

[M]-

312.23061858

187.1

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

13(s)-hpode

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe