PubChemLite - Ethyl-(5r,12s)-diacetoxy-(6e,8e,10e,14z)-eicosatetraenoate (C26H40O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3/b12-11+,13-10-,18-14+,19-15+/t24-,25-/m1/s1

InChIKey

CFOKTLVIDOPRCS-ZJLGDSPKSA-N

Compound name

ethyl (5S,6E,8E,10E,12R,14Z)-5,12-diacetyloxyicosa-6,8,10,14-tetraenoate

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]+	449.28978	214.4
[M+Na]+	471.27172	225.3
[M-H]-	447.27522	212.3
[M+NH4]+	466.31632	224.8
[M+K]+	487.24566	221.4
[M+H-H2O]+	431.27976	218.6
[M+HCOO]-	493.28070	221.6
[M+CH3COO]-	507.29635	231.9
[M+Na-2H]-	469.25717	206.7
[M]+	448.28195	215.3
[M]-	448.28305	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.28978

214.4

[M+Na]+

471.27172

225.3

[M-H]-

447.27522

212.3

[M+NH4]+

466.31632

224.8

[M+K]+

487.24566

221.4

[M+H-H2O]+

431.27976

218.6

[M+HCOO]-

493.28070

221.6

[M+CH3COO]-

507.29635

231.9

[M+Na-2H]-

469.25717

206.7

[M]+

448.28195

215.3

[M]-

448.28305

215.3

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

Ethyl-(5r,12s)-diacetoxy-(6e,8e,10e,14z)-eicosatetraenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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