Dg(14:0/20:3(5z,8z,11z)/0:0) (C37H66O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,19-20,24,26,35,38H,3-15,18,21-23,25,27-34H2,1-2H3/b17-16-,20-19-,26-24-/t35-/m0/s1

InChIKey

LOWZJYQDLAZBBH-CJLHORADSA-N

Compound name

[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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]+	591.498276	253.3
[M+Na]+	613.480218	259.5
[M-H]-	589.483724	241.2
[M+NH4]+	608.524823	256.2
[M+K]+	629.454158	260.1
[M+H-H2O]+	573.488260	253.5
[M+HCOO]-	635.489201	257.3
[M+CH3COO]-	649.504851	260.1
[M+Na-2H]-	611.465666	238.0
[M]+	590.49045142	252.2
[M]-	590.49154858	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.498276

253.3

[M+Na]+

613.480218

259.5

[M-H]-

589.483724

241.2

[M+NH4]+

608.524823

256.2

[M+K]+

629.454158

260.1

[M+H-H2O]+

573.488260

253.5

[M+HCOO]-

635.489201

257.3

[M+CH3COO]-

649.504851

260.1

[M+Na-2H]-

611.465666

238.0

[M]+

590.49045142

252.2

[M]-

590.49154858

252.2

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

Dg(14:0/20:3(5z,8z,11z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe