PubChemLite - 1-behenoyl-2-stearyl-3-behenoyl-glycerol (C65H128O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C65H128O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-61-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h63H,4-62H2,1-3H3

InChIKey

VMFBRVXYQILAQX-UHFFFAOYSA-N

Compound name

(3-docosanoyloxy-2-octadecoxypropyl) 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]+	989.98348	348.4
[M+Na]+	1011.9654	349.2
[M-H]-	987.96892	323.9
[M+NH4]+	1007.0100	352.6
[M+K]+	1027.9394	362.5
[M+H-H2O]+	971.97346	347.0
[M+HCOO]-	1033.9744	341.4
[M+CH3COO]-	1047.9901	337.0
[M+Na-2H]-	1009.9509	321.7
[M]+	988.97565	350.9
[M]-	988.97675	350.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

989.98348

348.4

[M+Na]+

1011.9654

349.2

[M-H]-

987.96892

323.9

[M+NH4]+

1007.0100

352.6

[M+K]+

1027.9394

362.5

[M+H-H2O]+

971.97346

347.0

[M+HCOO]-

1033.9744

341.4

[M+CH3COO]-

1047.9901

337.0

[M+Na-2H]-

1009.9509

321.7

[M]+

988.97565

350.9

[M]-

988.97675

350.9

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

1-behenoyl-2-stearyl-3-behenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe