Chebi:133798 (C22H34O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34O4/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/h3-4,6-7,10,12-13,15-16,19,21,25H,2,5,8-9,11,14,17-18,20H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,15-12-,19-16+/t21-/m0/s1

InChIKey

XHMXFEYXNLBDKE-FRAVRKMPSA-N

Compound name

(7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-7,10,12,16,19-pentaenoic 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]+	363.252976	196.1
[M+Na]+	385.234918	197.3
[M-H]-	361.238424	190.9
[M+NH4]+	380.279523	193.6
[M+K]+	401.208858	190.5
[M+H-H2O]+	345.242960	189.2
[M+HCOO]-	407.243901	211.8
[M+CH3COO]-	421.259551	211.2
[M+Na-2H]-	383.220366	191.5
[M]+	362.24515142	199.4
[M]-	362.24624858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.252976

196.1

[M+Na]+

385.234918

197.3

[M-H]-

361.238424

190.9

[M+NH4]+

380.279523

193.6

[M+K]+

401.208858

190.5

[M+H-H2O]+

345.242960

189.2

[M+HCOO]-

407.243901

211.8

[M+CH3COO]-

421.259551

211.2

[M+Na-2H]-

383.220366

191.5

[M]+

362.24515142

199.4

[M]-

362.24624858

199.4

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

Chebi:133798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe