PubChemLite - Dg(20:3(5z,8z,11z)/18:1(11z)/0:0) (C41H72O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,22-23,27,29,39,42H,3-13,15,18,20-21,24-26,28,30-38H2,1-2H3/b16-14-,19-17-,23-22-,29-27-/t39-/m0/s1

InChIKey

QKEZNXCUTOZIMF-ANPHKOLSSA-N

Compound name

[(2S)-3-hydroxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (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]+	645.54524	264.6
[M+Na]+	667.52718	270.7
[M-H]-	643.53068	251.8
[M+NH4]+	662.57178	267.7
[M+K]+	683.50112	272.5
[M+H-H2O]+	627.53522	264.4
[M+HCOO]-	689.53616	267.9
[M+CH3COO]-	703.55181	269.9
[M+Na-2H]-	665.51263	248.1
[M]+	644.53741	263.3
[M]-	644.53851	263.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.54524

264.6

[M+Na]+

667.52718

270.7

[M-H]-

643.53068

251.8

[M+NH4]+

662.57178

267.7

[M+K]+

683.50112

272.5

[M+H-H2O]+

627.53522

264.4

[M+HCOO]-

689.53616

267.9

[M+CH3COO]-

703.55181

269.9

[M+Na-2H]-

665.51263

248.1

[M]+

644.53741

263.3

[M]-

644.53851

263.3

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

Dg(20:3(5z,8z,11z)/18:1(11z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe