PubChemLite - Refchem:695959 (C41H74O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H74O5/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/h12,14,17-19,21,39,42H,3-11,13,15-16,20,22-38H2,1-2H3/b14-12-,19-17-,21-18-/t39-/m0/s1

InChIKey

YTBITHSVLHBAPO-OUXUMZNPSA-N

Compound name

[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate

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]+	647.56093	266.7
[M+Na]+	669.54287	272.2
[M-H]-	645.54637	253.1
[M+NH4]+	664.58747	269.5
[M+K]+	685.51681	274.4
[M+H-H2O]+	629.55091	266.4
[M+HCOO]-	691.55185	269.1
[M+CH3COO]-	705.56750	271.1
[M+Na-2H]-	667.52832	249.7
[M]+	646.55310	265.5
[M]-	646.55420	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.56093

266.7

[M+Na]+

669.54287

272.2

[M-H]-

645.54637

253.1

[M+NH4]+

664.58747

269.5

[M+K]+

685.51681

274.4

[M+H-H2O]+

629.55091

266.4

[M+HCOO]-

691.55185

269.1

[M+CH3COO]-

705.56750

271.1

[M+Na-2H]-

667.52832

249.7

[M]+

646.55310

265.5

[M]-

646.55420

265.5

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

Refchem:695959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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