(4z,7z,10e,12e,16z)-18-(3-ethyl-1-cyclopropen-1-yl)-14-hydroxy-4,7,10,12,16-octadecapentaenoic acid (C23H32O3)

Structural Information

Molecular Formula

SMILES

CCC1C=C1C/C=C\CC(/C=C/C=C/C/C=C\C/C=C\CCC(=O)O)O

InChI

InChI=1S/C23H32O3/c1-2-20-19-21(20)15-13-14-17-22(24)16-11-9-7-5-3-4-6-8-10-12-18-23(25)26/h3-4,7-11,13-14,16,19-20,22,24H,2,5-6,12,15,17-18H2,1H3,(H,25,26)/b4-3-,9-7+,10-8-,14-13-,16-11+

InChIKey

CWSPVLXISZCJGY-YUMKVNNGSA-N

Compound name

(4Z,7Z,10E,12E,16Z)-18-(3-ethylcyclopropen-1-yl)-14-hydroxyoctadeca-4,7,10,12,16-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]+	357.242416	188.3
[M+Na]+	379.224358	193.2
[M-H]-	355.227864	188.5
[M+NH4]+	374.268963	195.7
[M+K]+	395.198298	183.9
[M+H-H2O]+	339.232400	181.3
[M+HCOO]-	401.233341	205.6
[M+CH3COO]-	415.248991	213.4
[M+Na-2H]-	377.209806	184.7
[M]+	356.23459142	193.7
[M]-	356.23568858	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.242416

188.3

[M+Na]+

379.224358

193.2

[M-H]-

355.227864

188.5

[M+NH4]+

374.268963

195.7

[M+K]+

395.198298

183.9

[M+H-H2O]+

339.232400

181.3

[M+HCOO]-

401.233341

205.6

[M+CH3COO]-

415.248991

213.4

[M+Na-2H]-

377.209806

184.7

[M]+

356.23459142

193.7

[M]-

356.23568858

193.7

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

(4z,7z,10e,12e,16z)-18-(3-ethyl-1-cyclopropen-1-yl)-14-hydroxy-4,7,10,12,16-octadecapentaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe