PubChemLite - 8,9-eet (C20H32O3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CC1C(O1)C/C=C\CCCC(=O)O

InChI

InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-

InChIKey

DBWQSCSXHFNTMO-TYAUOURKSA-N

Compound name

(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic 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]+	321.24242	181.8
[M+Na]+	343.22436	187.0
[M-H]-	319.22786	184.0
[M+NH4]+	338.26896	190.1
[M+K]+	359.19830	181.3
[M+H-H2O]+	303.23240	174.3
[M+HCOO]-	365.23334	199.5
[M+CH3COO]-	379.24899	209.7
[M+Na-2H]-	341.20981	181.2
[M]+	320.23459	189.3
[M]-	320.23569	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

181.8

[M+Na]+

343.22436

187.0

[M-H]-

319.22786

184.0

[M+NH4]+

338.26896

190.1

[M+K]+

359.19830

181.3

[M+H-H2O]+

303.23240

174.3

[M+HCOO]-

365.23334

199.5

[M+CH3COO]-

379.24899

209.7

[M+Na-2H]-

341.20981

181.2

[M]+

320.23459

189.3

[M]-

320.23569

189.3

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

8,9-eet

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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