PubChemLite - 14z,17z,20z,23z,26z,29z-dotriacontahexaenoic acid (C32H52O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-31H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

HIKGLCYKBLODNY-KUBAVDMBSA-N

Compound name

(14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-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]+	469.40401	230.3
[M+Na]+	491.38595	234.2
[M-H]-	467.38945	211.8
[M+NH4]+	486.43055	223.8
[M+K]+	507.35989	217.9
[M+H-H2O]+	451.39399	222.0
[M+HCOO]-	513.39493	237.5
[M+CH3COO]-	527.41058	237.2
[M+Na-2H]-	489.37140	222.4
[M]+	468.39618	224.3
[M]-	468.39728	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.40401

230.3

[M+Na]+

491.38595

234.2

[M-H]-

467.38945

211.8

[M+NH4]+

486.43055

223.8

[M+K]+

507.35989

217.9

[M+H-H2O]+

451.39399

222.0

[M+HCOO]-

513.39493

237.5

[M+CH3COO]-

527.41058

237.2

[M+Na-2H]-

489.37140

222.4

[M]+

468.39618

224.3

[M]-

468.39728

224.3

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

14z,17z,20z,23z,26z,29z-dotriacontahexaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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