PubChemLite - 1-heneicosanoyl-2,3-didocosanoyl-sn-glycerol (C68H132O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C68H132O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h65H,4-64H2,1-3H3

InChIKey

FLHLJTOJEVHGFB-UHFFFAOYSA-N

Compound name

(2-docosanoyloxy-3-henicosanoyloxypropyl) 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]+	1046.0097	356.3
[M+Na]+	1067.9916	357.3
[M-H]-	1043.9951	333.9
[M+NH4]+	1063.0362	363.3
[M+K]+	1083.9656	371.8
[M+H-H2O]+	1027.9997	355.6
[M+HCOO]-	1090.0006	346.8
[M+CH3COO]-	1104.0163	344.3
[M+Na-2H]-	1065.9771	329.6
[M]+	1045.0019	360.1
[M]-	1045.0029	360.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1046.0097

356.3

[M+Na]+

1067.9916

357.3

[M-H]-

1043.9951

333.9

[M+NH4]+

1063.0362

363.3

[M+K]+

1083.9656

371.8

[M+H-H2O]+

1027.9997

355.6

[M+HCOO]-

1090.0006

346.8

[M+CH3COO]-

1104.0163

344.3

[M+Na-2H]-

1065.9771

329.6

[M]+

1045.0019

360.1

[M]-

1045.0029

360.1

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

1-heneicosanoyl-2,3-didocosanoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe