PubChemLite - 2-(hydroxymethyl)-2-[[(1-oxooctadecyl)oxy]methyl]propane-1,3-diyl distearate (C59H114O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C59H114O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h60H,4-55H2,1-3H3

InChIKey

FWCDLNRNBHJDQB-UHFFFAOYSA-N

Compound name

[2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propyl] 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]+	935.86373	327.5
[M+Na]+	957.84567	327.5
[M-H]-	933.84917	309.4
[M+NH4]+	952.89027	332.7
[M+K]+	973.81961	339.3
[M+H-H2O]+	917.85371	324.1
[M+HCOO]-	979.85465	322.5
[M+CH3COO]-	993.87030	322.8
[M+Na-2H]-	955.83112	302.6
[M]+	934.85590	330.7
[M]-	934.85700	330.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

935.86373

327.5

[M+Na]+

957.84567

327.5

[M-H]-

933.84917

309.4

[M+NH4]+

952.89027

332.7

[M+K]+

973.81961

339.3

[M+H-H2O]+

917.85371

324.1

[M+HCOO]-

979.85465

322.5

[M+CH3COO]-

993.87030

322.8

[M+Na-2H]-

955.83112

302.6

[M]+

934.85590

330.7

[M]-

934.85700

330.7

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

2-(hydroxymethyl)-2-[[(1-oxooctadecyl)oxy]methyl]propane-1,3-diyl distearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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