PubChemLite - 1-osbondoyl-2-pentadecanoyl-3-docosahexaenoyl-glycerol (C62H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C62H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,31-34,37-38,40-41,45-46,48-49,59H,4-6,8-9,11-15,18,21-24,29-30,35-36,39,42-44,47,50-58H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-,48-45-,49-46-/t59-/m1/s1

InChIKey

KNCKTSADIVMSQM-UCWBDHLKSA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxypropyl] (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]+	939.74358	319.6
[M+Na]+	961.72552	328.1
[M-H]-	937.72902	308.3
[M+NH4]+	956.77012	329.8
[M+K]+	977.69946	334.9
[M+H-H2O]+	921.73356	319.8
[M+HCOO]-	983.73450	321.2
[M+CH3COO]-	997.75015	320.3
[M+Na-2H]-	959.71097	300.1
[M]+	938.73575	320.0
[M]-	938.73685	320.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

939.74358

319.6

[M+Na]+

961.72552

328.1

[M-H]-

937.72902

308.3

[M+NH4]+

956.77012

329.8

[M+K]+

977.69946

334.9

[M+H-H2O]+

921.73356

319.8

[M+HCOO]-

983.73450

321.2

[M+CH3COO]-

997.75015

320.3

[M+Na-2H]-

959.71097

300.1

[M]+

938.73575

320.0

[M]-

938.73685

320.0

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

1-osbondoyl-2-pentadecanoyl-3-docosahexaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe