PubChemLite - 10z,13z,16z,19z,22z,25z-octacosahexaenoic acid (C28H44O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-27H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

BQXYAHWVQOZPTF-KUBAVDMBSA-N

Compound name

(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-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]+	413.34142	213.6
[M+Na]+	435.32336	213.6
[M-H]-	411.32686	208.8
[M+NH4]+	430.36796	209.8
[M+K]+	451.29730	203.9
[M+H-H2O]+	395.33140	206.0
[M+HCOO]-	457.33234	224.9
[M+CH3COO]-	471.34799	225.5
[M+Na-2H]-	433.30881	207.7
[M]+	412.33359	218.2
[M]-	412.33469	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.34142

213.6

[M+Na]+

435.32336

213.6

[M-H]-

411.32686

208.8

[M+NH4]+

430.36796

209.8

[M+K]+

451.29730

203.9

[M+H-H2O]+

395.33140

206.0

[M+HCOO]-

457.33234

224.9

[M+CH3COO]-

471.34799

225.5

[M+Na-2H]-

433.30881

207.7

[M]+

412.33359

218.2

[M]-

412.33469

218.2

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

10z,13z,16z,19z,22z,25z-octacosahexaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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