PubChemLite - Chebi:184992 (C53H100O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C53H100O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)50-58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h17,20,25,27,51H,4-16,18-19,21-24,26,28-50H2,1-3H3/b20-17-,27-25-/t51-/m0/s1

InChIKey

GALRBVXQCSIHTJ-ZZPLNQQVSA-N

Compound name

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	817.76438	308.6
[M+Na]+	839.74632	312.5
[M-H]-	815.74982	290.1
[M+NH4]+	834.79092	313.3
[M+K]+	855.72026	320.1
[M+H-H2O]+	799.75436	308.3
[M+HCOO]-	861.75530	307.5
[M+CH3COO]-	875.77095	306.2
[M+Na-2H]-	837.73177	287.2
[M]+	816.75655	309.4
[M]-	816.75765	309.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.76438

308.6

[M+Na]+

839.74632

312.5

[M-H]-

815.74982

290.1

[M+NH4]+

834.79092

313.3

[M+K]+

855.72026

320.1

[M+H-H2O]+

799.75436

308.3

[M+HCOO]-

861.75530

307.5

[M+CH3COO]-

875.77095

306.2

[M+Na-2H]-

837.73177

287.2

[M]+

816.75655

309.4

[M]-

816.75765

309.4

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

Chebi:184992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe