PubChemLite - 1-tridecanoyl-2-heptadecanoyl-3-octadecanoyl-sn-glycerol (C51H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m1/s1

InChIKey

SHXPYMWCQAJPOY-QSCHNALKSA-N

Compound name

[(2R)-2-heptadecanoyloxy-3-tridecanoyloxypropyl] octadecanoate

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]+	807.74358	307.0
[M+Na]+	829.72552	310.7
[M-H]-	805.72902	290.6
[M+NH4]+	824.77012	313.8
[M+K]+	845.69946	318.3
[M+H-H2O]+	789.73356	307.6
[M+HCOO]-	851.73450	303.3
[M+CH3COO]-	865.75015	304.0
[M+Na-2H]-	827.71097	286.0
[M]+	806.73575	308.5
[M]-	806.73685	308.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.74358

307.0

[M+Na]+

829.72552

310.7

[M-H]-

805.72902

290.6

[M+NH4]+

824.77012

313.8

[M+K]+

845.69946

318.3

[M+H-H2O]+

789.73356

307.6

[M+HCOO]-

851.73450

303.3

[M+CH3COO]-

865.75015

304.0

[M+Na-2H]-

827.71097

286.0

[M]+

806.73575

308.5

[M]-

806.73685

308.5

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

1-tridecanoyl-2-heptadecanoyl-3-octadecanoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe