PubChemLite - 105528-06-1 (C34H56O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H56O2/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(35)36/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-33H2,1H3,(H,35,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

TZKUXMFOWSEBLN-KUBAVDMBSA-N

Compound name

(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-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]+	497.43532	231.5
[M+Na]+	519.41726	235.4
[M+NH4]+	514.46186	228.8
[M+K]+	535.39120	233.3
[M-H]-	495.42076	217.4
[M+Na-2H]-	517.40271	232.5
[M]+	496.42749	227.7
[M]-	496.42859	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.43532

231.5

[M+Na]+

519.41726

235.4

[M+NH4]+

514.46186

228.8

[M+K]+

535.39120

233.3

[M-H]-

495.42076

217.4

[M+Na-2H]-

517.40271

232.5

[M]+

496.42749

227.7

[M]-

496.42859

227.7

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

105528-06-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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