PubChemLite - Hepoxilin b3 (C20H32O4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@H]1[C@@H](O1)C(/C=C\C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20-/m0/s1

InChIKey

DWNBPRRXEVJMPO-RNGYDEEPSA-N

Compound name

(5Z,8Z)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic 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]+	337.23735	181.5
[M+Na]+	359.21929	189.4
[M+NH4]+	354.26389	185.5
[M+K]+	375.19323	185.5
[M-H]-	335.22279	186.9
[M+Na-2H]-	357.20474	182.6
[M]+	336.22952	184.7
[M]-	336.23062	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.23735

181.5

[M+Na]+

359.21929

189.4

[M+NH4]+

354.26389

185.5

[M+K]+

375.19323

185.5

[M-H]-

335.22279

186.9

[M+Na-2H]-

357.20474

182.6

[M]+

336.22952

184.7

[M]-

336.23062

184.7

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

Hepoxilin b3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe