(13s,14s)-epoxy-(4z,7z,9e,11e,16z,19z)-docosahexaenoate (C22H30O3)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\C/C=C\CCC(=O)O

InChI

InChI=1S/C22H30O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9-15,18,20-21H,2,5,8,16-17,19H2,1H3,(H,23,24)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1

InChIKey

FFAHMRSFNLJTHE-WGHUZSCTSA-N

Compound name

(4Z,7Z,9E,11E)-12-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-4,7,9,11-tetraenoic 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]+	343.226756	186.9
[M+Na]+	365.208698	192.4
[M-H]-	341.212204	189.0
[M+NH4]+	360.253303	194.4
[M+K]+	381.182638	184.5
[M+H-H2O]+	325.216740	179.5
[M+HCOO]-	387.217681	204.6
[M+CH3COO]-	401.233331	211.4
[M+Na-2H]-	363.194146	185.4
[M]+	342.21893142	192.9
[M]-	342.22002858	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.226756

186.9

[M+Na]+

365.208698

192.4

[M-H]-

341.212204

189.0

[M+NH4]+

360.253303

194.4

[M+K]+

381.182638

184.5

[M+H-H2O]+

325.216740

179.5

[M+HCOO]-

387.217681

204.6

[M+CH3COO]-

401.233331

211.4

[M+Na-2H]-

363.194146

185.4

[M]+

342.21893142

192.9

[M]-

342.22002858

192.9

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

(13s,14s)-epoxy-(4z,7z,9e,11e,16z,19z)-docosahexaenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe