PubChemLite - Docosahexaenoic acid (C22H32O2)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O

InChI

InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

MBMBGCFOFBJSGT-KUBAVDMBSA-N

Compound name

(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-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]+	329.24751	187.8
[M+Na]+	351.22945	190.3
[M-H]-	327.23295	184.2
[M+NH4]+	346.27405	201.3
[M+K]+	367.20339	182.2
[M+H-H2O]+	311.23749	181.3
[M+HCOO]-	373.23843	205.9
[M+CH3COO]-	387.25408	207.5
[M+Na-2H]-	349.21490	185.0
[M]+	328.23968	190.2
[M]-	328.24078	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.24751

187.8

[M+Na]+

351.22945

190.3

[M-H]-

327.23295

184.2

[M+NH4]+

346.27405

201.3

[M+K]+

367.20339

182.2

[M+H-H2O]+

311.23749

181.3

[M+HCOO]-

373.23843

205.9

[M+CH3COO]-

387.25408

207.5

[M+Na-2H]-

349.21490

185.0

[M]+

328.23968

190.2

[M]-

328.24078

190.2

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

Docosahexaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe