4,5-epoxy-17r-hydroxy-docosahexaenoate (C22H30O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@H](/C=C/C=C\C/C=C\C=C\C=C\C1C(O1)CCC(=O)O)O

InChI

InChI=1S/C22H30O4/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20-21(26-20)17-18-22(24)25/h3-4,6-13,15-16,19-21,23H,2,5,14,17-18H2,1H3,(H,24,25)/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+/t19-,20?,21?/m1/s1

InChIKey

JQSJFHDWAHTRSL-NMDACHMWSA-N

Compound name

3-[3-[(1E,3E,5Z,8Z,10E,12R,14Z)-12-hydroxyheptadeca-1,3,5,8,10,14-hexaenyl]oxiran-2-yl]propanoic 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]+	359.221696	189.1
[M+Na]+	381.203638	193.9
[M-H]-	357.207144	189.8
[M+NH4]+	376.248243	195.1
[M+K]+	397.177578	185.8
[M+H-H2O]+	341.211680	182.0
[M+HCOO]-	403.212621	204.6
[M+CH3COO]-	417.228271	211.8
[M+Na-2H]-	379.189086	186.1
[M]+	358.21387142	194.2
[M]-	358.21496858	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.221696

189.1

[M+Na]+

381.203638

193.9

[M-H]-

357.207144

189.8

[M+NH4]+

376.248243

195.1

[M+K]+

397.177578

185.8

[M+H-H2O]+

341.211680

182.0

[M+HCOO]-

403.212621

204.6

[M+CH3COO]-

417.228271

211.8

[M+Na-2H]-

379.189086

186.1

[M]+

358.21387142

194.2

[M]-

358.21496858

194.2

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

4,5-epoxy-17r-hydroxy-docosahexaenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe