PubChemLite - 12(s)-hpete (C20H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1

InChIKey

ZIOZYRSDNLNNNJ-LQWMCKPYSA-N

Compound name

(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-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]+	337.23735	188.8
[M+Na]+	359.21929	190.5
[M-H]-	335.22279	184.0
[M+NH4]+	354.26389	201.0
[M+K]+	375.19323	184.8
[M+H-H2O]+	319.22733	182.2
[M+HCOO]-	381.22827	205.0
[M+CH3COO]-	395.24392	206.7
[M+Na-2H]-	357.20474	185.2
[M]+	336.22952	192.2
[M]-	336.23062	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.23735

188.8

[M+Na]+

359.21929

190.5

[M-H]-

335.22279

184.0

[M+NH4]+

354.26389

201.0

[M+K]+

375.19323

184.8

[M+H-H2O]+

319.22733

182.2

[M+HCOO]-

381.22827

205.0

[M+CH3COO]-

395.24392

206.7

[M+Na-2H]-

357.20474

185.2

[M]+

336.22952

192.2

[M]-

336.23062

192.2

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

12(s)-hpete

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe