PubChemLite - 1-behenoyl-2-stearoyl-3-lignoceroyl-glycerol (C67H130O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C67H130O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-38-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h64H,4-63H2,1-3H3/t64-/m0/s1

InChIKey

MMIAJHZSLCVNAQ-JVUALNACSA-N

Compound name

[(2S)-3-docosanoyloxy-2-octadecanoyloxypropyl] 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]+	1031.9940	353.6
[M+Na]+	1053.9759	354.8
[M-H]-	1029.9794	331.5
[M+NH4]+	1049.0205	360.6
[M+K]+	1069.9499	368.8
[M+H-H2O]+	1013.9840	352.9
[M+HCOO]-	1075.9849	344.4
[M+CH3COO]-	1090.0006	342.1
[M+Na-2H]-	1051.9614	327.2
[M]+	1030.9862	357.2
[M]-	1030.9872	357.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1031.9940

353.6

[M+Na]+

1053.9759

354.8

[M-H]-

1029.9794

331.5

[M+NH4]+

1049.0205

360.6

[M+K]+

1069.9499

368.8

[M+H-H2O]+

1013.9840

352.9

[M+HCOO]-

1075.9849

344.4

[M+CH3COO]-

1090.0006

342.1

[M+Na-2H]-

1051.9614

327.2

[M]+

1030.9862

357.2

[M]-

1030.9872

357.2

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

1-behenoyl-2-stearoyl-3-lignoceroyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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