PubChemLite - 1-pentadecanoyl-2-meadoyl-3-docosahexaenoyl-glycerol (C60H98O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C60H98O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,30,32,34-36,38,42,44-45,47,57H,4-6,8-9,11-15,17-18,20-24,29,31,33,37,39-41,43,46,48-56H2,1-3H3/b10-7-,19-16-,27-25-,28-26-,32-30-,36-34-,38-35-,45-42-,47-44-/t57-/m0/s1

InChIKey

VKBWYABAJFQWNG-BJHGVZTISA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	915.74358	316.8
[M+Na]+	937.72552	324.5
[M-H]-	913.72902	304.6
[M+NH4]+	932.77012	326.4
[M+K]+	953.69946	331.5
[M+H-H2O]+	897.73356	317.1
[M+HCOO]-	959.73450	317.5
[M+CH3COO]-	973.75015	317.4
[M+Na-2H]-	935.71097	297.1
[M]+	914.73575	317.4
[M]-	914.73685	317.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

915.74358

316.8

[M+Na]+

937.72552

324.5

[M-H]-

913.72902

304.6

[M+NH4]+

932.77012

326.4

[M+K]+

953.69946

331.5

[M+H-H2O]+

897.73356

317.1

[M+HCOO]-

959.73450

317.5

[M+CH3COO]-

973.75015

317.4

[M+Na-2H]-

935.71097

297.1

[M]+

914.73575

317.4

[M]-

914.73685

317.4

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-docosahexaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe