PubChemLite - Oxybis(2-hydroxypropane-3,1-diyl) didocosanoate (C50H98O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O)O

InChI

InChI=1S/C50H98O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)56-45-47(51)43-55-44-48(52)46-57-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48,51-52H,3-46H2,1-2H3

InChIKey

VEPAYTBMKDMGDG-UHFFFAOYSA-N

Compound name

[3-(3-docosanoyloxy-2-hydroxypropoxy)-2-hydroxypropyl] 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]+	811.73854	306.4
[M+Na]+	833.72048	306.9
[M-H]-	809.72398	289.3
[M+NH4]+	828.76508	308.9
[M+K]+	849.69442	314.6
[M+H-H2O]+	793.72852	304.7
[M+HCOO]-	855.72946	298.7
[M+CH3COO]-	869.74511	299.5
[M+Na-2H]-	831.70593	283.3
[M]+	810.73071	305.8
[M]-	810.73181	305.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.73854

306.4

[M+Na]+

833.72048

306.9

[M-H]-

809.72398

289.3

[M+NH4]+

828.76508

308.9

[M+K]+

849.69442

314.6

[M+H-H2O]+

793.72852

304.7

[M+HCOO]-

855.72946

298.7

[M+CH3COO]-

869.74511

299.5

[M+Na-2H]-

831.70593

283.3

[M]+

810.73071

305.8

[M]-

810.73181

305.8

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

Oxybis(2-hydroxypropane-3,1-diyl) didocosanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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