PubChemLite - Chebi:133948 (C22H32O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O6/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/h3,5-13,17-18,20-21,25-26H,2,4,14-16,19H2,1H3,(H,23,24)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13-/t20-,21?/m0/s1

InChIKey

ALQAYVWWNWCFEN-KKEDPRABSA-N

Compound name

(4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-dihydroperoxydocosa-4,7,11,13,15,19-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]+	393.22716	200.8
[M+Na]+	415.20910	202.3
[M+NH4]+	410.25370	198.4
[M+K]+	431.18304	199.3
[M-H]-	391.21260	193.0
[M+Na-2H]-	413.19455	195.4
[M]+	392.21933	196.9
[M]-	392.22043	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.22716

200.8

[M+Na]+

415.20910

202.3

[M+NH4]+

410.25370

198.4

[M+K]+

431.18304

199.3

[M-H]-

391.21260

193.0

[M+Na-2H]-

413.19455

195.4

[M]+

392.21933

196.9

[M]-

392.22043

196.9

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

Chebi:133948

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe