PubChemLite - 14(s)-hpdhe(1-) (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)OO

InChI

InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1

InChIKey

OAGAUECBCOAGOL-OUKOMXQNSA-N

Compound name

(4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,7,10,12,16,19-hexaenoic 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]+	361.23735	195.9
[M+Na]+	383.21929	200.9
[M+NH4]+	378.26389	192.6
[M+K]+	399.19323	194.6
[M-H]-	359.22279	190.4
[M+Na-2H]-	381.20474	192.3
[M]+	360.22952	194.2
[M]-	360.23062	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

195.9

[M+Na]+

383.21929

200.9

[M+NH4]+

378.26389

192.6

[M+K]+

399.19323

194.6

[M-H]-

359.22279

190.4

[M+Na-2H]-

381.20474

192.3

[M]+

360.22952

194.2

[M]-

360.23062

194.2

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

14(s)-hpdhe(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe