PubChemLite - Dg(18:3(9z,12z,15z)/14:0/0:0) (C35H62O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,33,36H,3-4,6,8-10,12,14-15,18-32H2,1-2H3/b7-5-,13-11-,17-16-/t33-/m0/s1

InChIKey

JPQLQQYHEVIZEM-IRAKIBEVSA-N

Compound name

[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-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]+	563.46698	248.9
[M+Na]+	585.44892	250.8
[M+NH4]+	580.49352	249.6
[M+K]+	601.42286	250.1
[M-H]-	561.45242	236.7
[M+Na-2H]-	583.43437	249.3
[M]+	562.45915	245.9
[M]-	562.46025	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.46698

248.9

[M+Na]+

585.44892

250.8

[M+NH4]+

580.49352

249.6

[M+K]+

601.42286

250.1

[M-H]-

561.45242

236.7

[M+Na-2H]-

583.43437

249.3

[M]+

562.45915

245.9

[M]-

562.46025

245.9

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

Dg(18:3(9z,12z,15z)/14:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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