PubChemLite - 15(s)-hepe (C20H30O3)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1

InChIKey

WLKCSMCLEKGITB-DBVSHIMFSA-N

Compound name

(5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-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]+	319.22676	185.7
[M+Na]+	341.20870	191.5
[M+NH4]+	336.25330	188.4
[M+K]+	357.18264	184.5
[M-H]-	317.21220	181.1
[M+Na-2H]-	339.19415	183.1
[M]+	318.21893	184.5
[M]-	318.22003	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

185.7

[M+Na]+

341.20870

191.5

[M+NH4]+

336.25330

188.4

[M+K]+

357.18264

184.5

[M-H]-

317.21220

181.1

[M+Na-2H]-

339.19415

183.1

[M]+

318.21893

184.5

[M]-

318.22003

184.5

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

15(s)-hepe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe