PubChemLite - 11-hpete (C20H32O4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)OO

InChI

InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+

InChIKey

PCGWZQXAGFGRTQ-RLZWZWKOSA-N

Compound name

(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-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]+	337.23735	189.0
[M+Na]+	359.21929	194.2
[M+NH4]+	354.26389	191.1
[M+K]+	375.19323	187.9
[M-H]-	335.22279	184.1
[M+Na-2H]-	357.20474	186.0
[M]+	336.22952	187.5
[M]-	336.23062	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.23735

189.0

[M+Na]+

359.21929

194.2

[M+NH4]+

354.26389

191.1

[M+K]+

375.19323

187.9

[M-H]-

335.22279

184.1

[M+Na-2H]-

357.20474

186.0

[M]+

336.22952

187.5

[M]-

336.23062

187.5

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

11-hpete

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe