PubChemLite - Dg(20:3(5z,8z,11z)/18:2(9z,12z)/0:0) (C41H70O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C41H70O5/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/h12,14,17-19,21-23,27,29,39,42H,3-11,13,15-16,20,24-26,28,30-38H2,1-2H3/b14-12-,19-17-,21-18-,23-22-,29-27-/t39-/m0/s1

InChIKey

BZNQAJMEFXSIMZ-AVMKZJKISA-N

Compound name

[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]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]+	643.52962	262.6
[M+Na]+	665.51156	269.3
[M-H]-	641.51506	250.7
[M+NH4]+	660.55616	266.1
[M+K]+	681.48550	270.6
[M+H-H2O]+	625.51960	262.5
[M+HCOO]-	687.52054	266.8
[M+CH3COO]-	701.53619	268.7
[M+Na-2H]-	663.49701	246.7
[M]+	642.52179	261.1
[M]-	642.52289	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.52962

262.6

[M+Na]+

665.51156

269.3

[M-H]-

641.51506

250.7

[M+NH4]+

660.55616

266.1

[M+K]+

681.48550

270.6

[M+H-H2O]+

625.51960

262.5

[M+HCOO]-

687.52054

266.8

[M+CH3COO]-

701.53619

268.7

[M+Na-2H]-

663.49701

246.7

[M]+

642.52179

261.1

[M]-

642.52289

261.1

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)/18:2(9z,12z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe