PubChemLite - Methyl-(10s)-hydroxy-(11s,12s)-epoxy-(5z,8z,14z)-eicosatrienoate (C21H34O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O4/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/h7-8,10,12-13,15,18-19,21-22H,3-6,9,11,14,16-17H2,1-2H3/b8-7-,13-10-,15-12-/t18-,19+,21+/m1/s1

InChIKey

PCSYHGQVLFQXBT-ZKOZPKCDSA-N

Compound name

methyl (5Z,8Z,10R)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]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]+	351.25298	189.4
[M+Na]+	373.23492	193.9
[M-H]-	349.23842	191.4
[M+NH4]+	368.27952	196.4
[M+K]+	389.20886	188.8
[M+H-H2O]+	333.24296	181.8
[M+HCOO]-	395.24390	206.0
[M+CH3COO]-	409.25955	214.6
[M+Na-2H]-	371.22037	187.1
[M]+	350.24515	198.0
[M]-	350.24625	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.25298

189.4

[M+Na]+

373.23492

193.9

[M-H]-

349.23842

191.4

[M+NH4]+

368.27952

196.4

[M+K]+

389.20886

188.8

[M+H-H2O]+

333.24296

181.8

[M+HCOO]-

395.24390

206.0

[M+CH3COO]-

409.25955

214.6

[M+Na-2H]-

371.22037

187.1

[M]+

350.24515

198.0

[M]-

350.24625

198.0

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

Methyl-(10s)-hydroxy-(11s,12s)-epoxy-(5z,8z,14z)-eicosatrienoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe