PubChemLite - 1-behenoyl-2-stearyl-3-lignoceroyl-glycerol (C67H132O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C67H132O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-64-65(70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)63-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h65H,4-64H2,1-3H3/t65-/m0/s1

InChIKey

QCYBKTNDQRERSG-FZWUFXCXSA-N

Compound name

[(2S)-3-docosanoyloxy-2-octadecoxypropyl] tetracosanoate

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]+	1018.0148	353.9
[M+Na]+	1039.9967	354.4
[M-H]-	1016.0002	328.7
[M+NH4]+	1035.0413	358.1
[M+K]+	1055.9707	368.5
[M+H-H2O]+	1000.0048	352.4
[M+HCOO]-	1062.0057	346.3
[M+CH3COO]-	1076.0214	341.5
[M+Na-2H]-	1037.9822	326.6
[M]+	1017.0070	356.7
[M]-	1017.0080	356.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1018.0148

353.9

[M+Na]+

1039.9967

354.4

[M-H]-

1016.0002

328.7

[M+NH4]+

1035.0413

358.1

[M+K]+

1055.9707

368.5

[M+H-H2O]+

1000.0048

352.4

[M+HCOO]-

1062.0057

346.3

[M+CH3COO]-

1076.0214

341.5

[M+Na-2H]-

1037.9822

326.6

[M]+

1017.0070

356.7

[M]-

1017.0080

356.7

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-lignoceroyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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