PubChemLite - Dg(18:1(9z)/20:3(5z,8z,11z)/0:0) (C41H72O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21-22,24,28,30,39,42H,3-16,20,23,25-27,29,31-38H2,1-2H3/b19-17-,21-18-,24-22-,30-28-/t39-/m0/s1

InChIKey

DQSFBANQICKGFN-UONOXIPDSA-N

Compound name

[(2S)-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-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]+	645.54524	267.1
[M+Na]+	667.52718	268.9
[M+NH4]+	662.57178	267.5
[M+K]+	683.50112	269.2
[M-H]-	643.53068	253.7
[M+Na-2H]-	665.51263	265.9
[M]+	644.53741	263.9
[M]-	644.53851	263.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.54524

267.1

[M+Na]+

667.52718

268.9

[M+NH4]+

662.57178

267.5

[M+K]+

683.50112

269.2

[M-H]-

643.53068

253.7

[M+Na-2H]-

665.51263

265.9

[M]+

644.53741

263.9

[M]-

644.53851

263.9

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

Dg(18:1(9z)/20:3(5z,8z,11z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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