PubChemLite - Icosapent (C20H30O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-

InChIKey

JAZBEHYOTPTENJ-JLNKQSITSA-N

Compound name

(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-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]+	303.23186	180.6
[M+Na]+	325.21380	183.6
[M-H]-	301.21730	177.3
[M+NH4]+	320.25840	195.2
[M+K]+	341.18774	176.5
[M+H-H2O]+	285.22184	174.4
[M+HCOO]-	347.22278	199.1
[M+CH3COO]-	361.23843	203.0
[M+Na-2H]-	323.19925	178.8
[M]+	302.22403	183.0
[M]-	302.22513	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.23186

180.6

[M+Na]+

325.21380

183.6

[M-H]-

301.21730

177.3

[M+NH4]+

320.25840

195.2

[M+K]+

341.18774

176.5

[M+H-H2O]+

285.22184

174.4

[M+HCOO]-

347.22278

199.1

[M+CH3COO]-

361.23843

203.0

[M+Na-2H]-

323.19925

178.8

[M]+

302.22403

183.0

[M]-

302.22513

183.0

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

Icosapent

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe