Chebi:133949 (C22H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h5-9,11-13,17-18,20-21,25-26H,2-4,10,14-16,19H2,1H3,(H,23,24)/b7-5-,9-8-,11-6-,17-12+,18-13-/t20-,21?/m0/s1

InChIKey

OBXRYBLVMCAPKM-WRMGERKZSA-N

Compound name

(4Z,7Z,11Z,13Z,15E,17S)-10,17-dihydroperoxydocosa-4,7,11,13,15-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]+	395.242806	201.4
[M+Na]+	417.224748	201.8
[M-H]-	393.228254	192.5
[M+NH4]+	412.269353	198.2
[M+K]+	433.198688	195.8
[M+H-H2O]+	377.232790	194.4
[M+HCOO]-	439.233731	205.7
[M+CH3COO]-	453.249381	213.7
[M+Na-2H]-	415.210196	195.4
[M]+	394.23498142	195.5
[M]-	394.23607858	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.242806

201.4

[M+Na]+

417.224748

201.8

[M-H]-

393.228254

192.5

[M+NH4]+

412.269353

198.2

[M+K]+

433.198688

195.8

[M+H-H2O]+

377.232790

194.4

[M+HCOO]-

439.233731

205.7

[M+CH3COO]-

453.249381

213.7

[M+Na-2H]-

415.210196

195.4

[M]+

394.23498142

195.5

[M]-

394.23607858

195.5

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

Chebi:133949

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe