Trioxilin a3 (C20H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1

InChIKey

WPLPEZUSILBTGP-CIQDQOFUSA-N

Compound name

(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic 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]+	355.247906	194.3
[M+Na]+	377.229848	194.2
[M-H]-	353.233354	186.6
[M+NH4]+	372.274453	189.2
[M+K]+	393.203788	189.1
[M+H-H2O]+	337.237890	187.9
[M+HCOO]-	399.238831	193.7
[M+CH3COO]-	413.254481	207.2
[M+Na-2H]-	375.215296	187.1
[M]+	354.24008142	194.7
[M]-	354.24117858	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.247906

194.3

[M+Na]+

377.229848

194.2

[M-H]-

353.233354

186.6

[M+NH4]+

372.274453

189.2

[M+K]+

393.203788

189.1

[M+H-H2O]+

337.237890

187.9

[M+HCOO]-

399.238831

193.7

[M+CH3COO]-

413.254481

207.2

[M+Na-2H]-

375.215296

187.1

[M]+

354.24008142

194.7

[M]-

354.24117858

194.7

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

Trioxilin a3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe