5-hepe (C20H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+

InChIKey

FTAGQROYQYQRHF-FCWZHQICSA-N

Compound name

(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-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]+	319.226756	184.7
[M+Na]+	341.208698	187.0
[M-H]-	317.212204	180.0
[M+NH4]+	336.253303	197.7
[M+K]+	357.182638	180.0
[M+H-H2O]+	301.216740	178.5
[M+HCOO]-	363.217681	200.9
[M+CH3COO]-	377.233331	203.2
[M+Na-2H]-	339.194146	181.1
[M]+	318.21893142	185.9
[M]-	318.22002858	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.226756

184.7

[M+Na]+

341.208698

187.0

[M-H]-

317.212204

180.0

[M+NH4]+

336.253303

197.7

[M+K]+

357.182638

180.0

[M+H-H2O]+

301.216740

178.5

[M+HCOO]-

363.217681

200.9

[M+CH3COO]-

377.233331

203.2

[M+Na-2H]-

339.194146

181.1

[M]+

318.21893142

185.9

[M]-

318.22002858

185.9

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

5-hepe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe