PubChemLite - 1-pentadecanoyl-2-meadoyl-3-meadoyl-glycerol (C58H100O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h25-28,31-34,39-40,42-43,55H,4-24,29-30,35-38,41,44-54H2,1-3H3/b27-25-,28-26-,33-31-,34-32-,42-39-,43-40-/t55-/m0/s1

InChIKey

KNCZTEPTHPLBPF-WGKPGEJASA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-pentadecanoyloxypropyl] (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]+	893.75928	322.1
[M+Na]+	915.74122	323.1
[M+NH4]+	910.78582	324.2
[M+K]+	931.71516	326.8
[M-H]-	891.74472	306.9
[M+Na-2H]-	913.72667	317.0
[M]+	892.75145	319.3
[M]-	892.75255	319.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

893.75928

322.1

[M+Na]+

915.74122

323.1

[M+NH4]+

910.78582

324.2

[M+K]+

931.71516

326.8

[M-H]-

891.74472

306.9

[M+Na-2H]-

913.72667

317.0

[M]+

892.75145

319.3

[M]-

892.75255

319.3

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

1-pentadecanoyl-2-meadoyl-3-meadoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe