PubChemLite - 1-behenoyl-2-docosapentaenoyl-3-behenoyl-glycerol (C69H124O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C69H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,36,39,45,48,66H,4-8,10-11,13-17,19-20,22-26,28-29,31-35,37-38,40-44,46-47,49-65H2,1-3H3/b12-9-,21-18-,30-27-,39-36-,48-45-

InChIKey

CUIVXTUIOLIGDX-PBXDZALFSA-N

Compound name

[3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]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]+	1049.9471	357.2
[M+Na]+	1071.9290	356.7
[M+NH4]+	1066.9736	358.9
[M+K]+	1087.9030	362.6
[M-H]-	1047.9325	337.7
[M+Na-2H]-	1069.9145	348.3
[M]+	1048.9393	353.4
[M]-	1048.9403	353.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1049.9471

357.2

[M+Na]+

1071.9290

356.7

[M+NH4]+

1066.9736

358.9

[M+K]+

1087.9030

362.6

[M-H]-

1047.9325

337.7

[M+Na-2H]-

1069.9145

348.3

[M]+

1048.9393

353.4

[M]-

1048.9403

353.4

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-behenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe