PubChemLite - (12s)-hydroperoxy-(14r,15s)-epoxy-(5z,8z,10e)-icosatrienoate (C20H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/b7-5-,8-6-,13-11+/t17-,18+,19-/m1/s1

InChIKey

FRAUAYJDJWCREF-UZZJIDQZSA-N

Compound name

(5Z,8Z,10E,12S)-12-hydroperoxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,10-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]+	353.23226	186.9
[M+Na]+	375.21420	191.3
[M-H]-	351.21770	187.7
[M+NH4]+	370.25880	193.0
[M+K]+	391.18814	185.9
[M+H-H2O]+	335.22224	179.6
[M+HCOO]-	397.22318	202.6
[M+CH3COO]-	411.23883	212.1
[M+Na-2H]-	373.19965	184.9
[M]+	352.22443	194.9
[M]-	352.22553	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

186.9

[M+Na]+

375.21420

191.3

[M-H]-

351.21770

187.7

[M+NH4]+

370.25880

193.0

[M+K]+

391.18814

185.9

[M+H-H2O]+

335.22224

179.6

[M+HCOO]-

397.22318

202.6

[M+CH3COO]-

411.23883

212.1

[M+Na-2H]-

373.19965

184.9

[M]+

352.22443

194.9

[M]-

352.22553

194.9

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

(12s)-hydroperoxy-(14r,15s)-epoxy-(5z,8z,10e)-icosatrienoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe