PubChemLite - 1-erucoyl-2-meadoyl-3-docosadienoyl-glycerol (C67H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C67H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,40,43,49,52,64H,4-15,17-18,20-24,31-39,41-42,44-48,50-51,53-63H2,1-3H3/b19-16-,28-25-,29-26-,30-27-,43-40-,52-49-/t64-/m1/s1

InChIKey

WIUXYKFWKASIOA-DNSDYMQNSA-N

Compound name

[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (Z)-docos-13-enoate

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]+	1019.9001	349.8
[M+Na]+	1041.8820	349.9
[M+NH4]+	1036.9266	351.6
[M+K]+	1057.8560	355.3
[M-H]-	1017.8855	331.7
[M+Na-2H]-	1039.8675	341.9
[M]+	1018.8923	346.4
[M]-	1018.8933	346.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1019.9001

349.8

[M+Na]+

1041.8820

349.9

[M+NH4]+

1036.9266

351.6

[M+K]+

1057.8560

355.3

[M-H]-

1017.8855

331.7

[M+Na-2H]-

1039.8675

341.9

[M]+

1018.8923

346.4

[M]-

1018.8933

346.4

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

1-erucoyl-2-meadoyl-3-docosadienoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe