60138-19-4 (C53H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3

InChIKey

RDVFJKJMACSAJD-UHFFFAOYSA-N

Compound name

(2-octadecanoyloxy-3-tetradecanoyloxypropyl) 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]+	835.774916	313.2
[M+Na]+	857.756858	316.5
[M-H]-	833.760364	296.1
[M+NH4]+	852.801463	320.0
[M+K]+	873.730798	324.9
[M+H-H2O]+	817.764900	313.6
[M+HCOO]-	879.765841	308.8
[M+CH3COO]-	893.781491	309.0
[M+Na-2H]-	855.742306	291.5
[M]+	834.76709142	314.9
[M]-	834.76818858	314.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.774916

313.2

[M+Na]+

857.756858

316.5

[M-H]-

833.760364

296.1

[M+NH4]+

852.801463

320.0

[M+K]+

873.730798

324.9

[M+H-H2O]+

817.764900

313.6

[M+HCOO]-

879.765841

308.8

[M+CH3COO]-

893.781491

309.0

[M+Na-2H]-

855.742306

291.5

[M]+

834.76709142

314.9

[M]-

834.76818858

314.9

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

60138-19-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe