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

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\CC/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/h3-4,6,8,10-16,19,21,25H,2,5,7,9,17-18,20H2,1H3,(H,23,24)/b4-3-,8-6+,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1

InChIKey

QEAQJVYOZNBPLR-KSJZJIFISA-N

Compound name

(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-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	194.5
[M+Na]+	383.21929	196.2
[M-H]-	359.22279	189.5
[M+NH4]+	378.26389	192.0
[M+K]+	399.19323	188.7
[M+H-H2O]+	343.22733	187.8
[M+HCOO]-	405.22827	210.5
[M+CH3COO]-	419.24392	209.8
[M+Na-2H]-	381.20474	190.0
[M]+	360.22952	197.1
[M]-	360.23062	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

194.5

[M+Na]+

383.21929

196.2

[M-H]-

359.22279

189.5

[M+NH4]+

378.26389

192.0

[M+K]+

399.19323

188.7

[M+H-H2O]+

343.22733

187.8

[M+HCOO]-

405.22827

210.5

[M+CH3COO]-

419.24392

209.8

[M+Na-2H]-

381.20474

190.0

[M]+

360.22952

197.1

[M]-

360.23062

197.1

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

14(s)-hpdha(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe