(5s)-hydroperoxy-(14r,15s)-epoxy-(6e,8z,11z)-icosatrienoate (C20H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O5/c1-2-3-8-14-18-19(24-18)15-10-7-5-4-6-9-12-17(25-23)13-11-16-20(21)22/h4,6-7,9-10,12,17-19,23H,2-3,5,8,11,13-16H2,1H3,(H,21,22)/b6-4-,10-7-,12-9+/t17-,18+,19-/m1/s1

InChIKey

KTJVOVFOUDDZLQ-UDZUBBEJSA-N

Compound name

(5S,6E,8Z,11Z)-5-hydroperoxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-6,8,11-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]+	353.232256	186.9
[M+Na]+	375.214198	191.3
[M-H]-	351.217704	187.7
[M+NH4]+	370.258803	193.0
[M+K]+	391.188138	185.9
[M+H-H2O]+	335.222240	179.6
[M+HCOO]-	397.223181	202.6
[M+CH3COO]-	411.238831	212.1
[M+Na-2H]-	373.199646	184.9
[M]+	352.22443142	194.9
[M]-	352.22552858	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.232256

186.9

[M+Na]+

375.214198

191.3

[M-H]-

351.217704

187.7

[M+NH4]+

370.258803

193.0

[M+K]+

391.188138

185.9

[M+H-H2O]+

335.222240

179.6

[M+HCOO]-

397.223181

202.6

[M+CH3COO]-

411.238831

212.1

[M+Na-2H]-

373.199646

184.9

[M]+

352.22443142

194.9

[M]-

352.22552858

194.9

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

(5s)-hydroperoxy-(14r,15s)-epoxy-(6e,8z,11z)-icosatrienoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe