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

Structural Information

Molecular Formula

SMILES

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

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/h18,21,27,30,36,39,45,48,54,57,66H,4-17,19-20,22-26,28-29,31-35,37-38,40-44,46-47,49-53,55-56,58-65H2,1-3H3/b21-18-,30-27-,39-36-,48-45-,57-54-

InChIKey

CROSNRNENYKJOV-OSNZWEOYSA-N

Compound name

[3-docosanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-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	348.1
[M+Na]+	1071.9290	352.0
[M-H]-	1047.9325	329.4
[M+NH4]+	1066.9736	356.5
[M+K]+	1087.9030	364.5
[M+H-H2O]+	1031.9371	347.6
[M+HCOO]-	1093.9380	342.5
[M+CH3COO]-	1107.9537	342.5
[M+Na-2H]-	1069.9145	323.7
[M]+	1048.9393	351.1
[M]-	1048.9403	351.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1049.9471

348.1

[M+Na]+

1071.9290

352.0

[M-H]-

1047.9325

329.4

[M+NH4]+

1066.9736

356.5

[M+K]+

1087.9030

364.5

[M+H-H2O]+

1031.9371

347.6

[M+HCOO]-

1093.9380

342.5

[M+CH3COO]-

1107.9537

342.5

[M+Na-2H]-

1069.9145

323.7

[M]+

1048.9393

351.1

[M]-

1048.9403

351.1

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

1-behenoyl-2-osbondoyl-3-behenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe