PubChemLite - Methyl-(10r)-hydroxy-(11s,12s)-epoxy-(5z,8z,14z,17z)-eicosatetraenoate (C21H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h4-5,7-8,10,12-13,15,18-19,21-22H,3,6,9,11,14,16-17H2,1-2H3/b5-4-,8-7-,13-10-,15-12-/t18-,19-,21-/m0/s1

InChIKey

TZZBJXZCAVSJCY-XMRHUZDPSA-N

Compound name

methyl (5Z,8Z,10S)-10-hydroxy-10-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-dienoate

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]+	349.23735	188.4
[M+Na]+	371.21929	193.3
[M-H]-	347.22279	190.5
[M+NH4]+	366.26389	195.5
[M+K]+	387.19323	187.6
[M+H-H2O]+	331.22733	180.9
[M+HCOO]-	393.22827	205.2
[M+CH3COO]-	407.24392	213.3
[M+Na-2H]-	369.20474	186.1
[M]+	348.22952	196.2
[M]-	348.23062	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23735

188.4

[M+Na]+

371.21929

193.3

[M-H]-

347.22279

190.5

[M+NH4]+

366.26389

195.5

[M+K]+

387.19323

187.6

[M+H-H2O]+

331.22733

180.9

[M+HCOO]-

393.22827

205.2

[M+CH3COO]-

407.24392

213.3

[M+Na-2H]-

369.20474

186.1

[M]+

348.22952

196.2

[M]-

348.23062

196.2

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

Methyl-(10r)-hydroxy-(11s,12s)-epoxy-(5z,8z,14z,17z)-eicosatetraenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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