PubChemLite - 1-palmitoleoyl-2-vaccenoyl-3-osbondoyl-glycerol (C59H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h16,19-21,23-25,27,29-30,34,37,43,46,56H,4-15,17-18,22,26,28,31-33,35-36,38-42,44-45,47-55H2,1-3H3/b19-16-,23-20-,24-21-,27-25-,30-29-,37-34-,46-43-/t56-/m0/s1

InChIKey

DZRCGALDZYHBLU-NCMPNBPMSA-N

Compound name

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	905.75928	323.5
[M+Na]+	927.74122	324.9
[M+NH4]+	922.78582	325.5
[M+K]+	943.71516	328.6
[M-H]-	903.74472	308.7
[M+Na-2H]-	925.72667	318.5
[M]+	904.75145	320.9
[M]-	904.75255	320.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.75928

323.5

[M+Na]+

927.74122

324.9

[M+NH4]+

922.78582

325.5

[M+K]+

943.71516

328.6

[M-H]-

903.74472

308.7

[M+Na-2H]-

925.72667

318.5

[M]+

904.75145

320.9

[M]-

904.75255

320.9

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

1-palmitoleoyl-2-vaccenoyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe