PubChemLite - 32:5(w6) (C32H54O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H54O2/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/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-31H2,1H3,(H,33,34)/b7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

SOJWNXGBEWFLQL-WMPRHZDHSA-N

Compound name

(14Z,17Z,20Z,23Z,26Z)-dotriaconta-14,17,20,23,26-pentaenoic 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]+	471.41966	232.0
[M+Na]+	493.40160	235.6
[M-H]-	469.40510	212.9
[M+NH4]+	488.44620	225.4
[M+K]+	509.37554	219.8
[M+H-H2O]+	453.40964	223.4
[M+HCOO]-	515.41058	238.7
[M+CH3COO]-	529.42623	238.6
[M+Na-2H]-	491.38705	224.0
[M]+	470.41183	226.5
[M]-	470.41293	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.41966

232.0

[M+Na]+

493.40160

235.6

[M-H]-

469.40510

212.9

[M+NH4]+

488.44620

225.4

[M+K]+

509.37554

219.8

[M+H-H2O]+

453.40964

223.4

[M+HCOO]-

515.41058

238.7

[M+CH3COO]-

529.42623

238.6

[M+Na-2H]-

491.38705

224.0

[M]+

470.41183

226.5

[M]-

470.41293

226.5

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

32:5(w6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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