8,15-dihete (C20H32O4)

Structural Information

Molecular Formula

SMILES

CCCCCC(/C=C/C=C\C=C\C(C/C=C\CCCC(=O)O)O)O

InChI

InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+

InChIKey

NNPWRKSGORGTIM-RCDCWWQHSA-N

Compound name

(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-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]+	337.237346	189.8
[M+Na]+	359.219288	190.9
[M-H]-	335.222794	183.6
[M+NH4]+	354.263893	201.2
[M+K]+	375.193228	184.8
[M+H-H2O]+	319.227330	183.5
[M+HCOO]-	381.228271	203.5
[M+CH3COO]-	395.243921	205.1
[M+Na-2H]-	357.204736	184.3
[M]+	336.22952142	190.6
[M]-	336.23061858	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.237346

189.8

[M+Na]+

359.219288

190.9

[M-H]-

335.222794

183.6

[M+NH4]+

354.263893

201.2

[M+K]+

375.193228

184.8

[M+H-H2O]+

319.227330

183.5

[M+HCOO]-

381.228271

203.5

[M+CH3COO]-

395.243921

205.1

[M+Na-2H]-

357.204736

184.3

[M]+

336.22952142

190.6

[M]-

336.23061858

190.6

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

8,15-dihete

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe