PubChemLite - 1-behenoyl-2-docosapentaenoyl-3-eicosenoyl-glycerol (C67H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C67H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-30,34,37,43,46,64H,4-7,9-10,12-16,18-19,21-25,28,31-33,35-36,38-42,44-45,47-63H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,37-34-,46-43-/t64-/m1/s1

InChIKey

OPUVENGTZHKTGC-IJXCRUGLSA-N

Compound name

[(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] docosanoate

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	340.9
[M+Na]+	1041.8820	345.7
[M-H]-	1017.8855	323.7
[M+NH4]+	1036.9266	349.6
[M+K]+	1057.8560	357.0
[M+H-H2O]+	1001.8901	340.6
[M+HCOO]-	1063.8910	336.8
[M+CH3COO]-	1077.9067	337.0
[M+Na-2H]-	1039.8675	317.6
[M]+	1018.8923	343.3
[M]-	1018.8933	343.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1019.9001

340.9

[M+Na]+

1041.8820

345.7

[M-H]-

1017.8855

323.7

[M+NH4]+

1036.9266

349.6

[M+K]+

1057.8560

357.0

[M+H-H2O]+

1001.8901

340.6

[M+HCOO]-

1063.8910

336.8

[M+CH3COO]-

1077.9067

337.0

[M+Na-2H]-

1039.8675

317.6

[M]+

1018.8923

343.3

[M]-

1018.8933

343.3

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

1-behenoyl-2-docosapentaenoyl-3-eicosenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe