PubChemLite - 1-stearoyl-2-stearyl-3-stearoyl-glycerol (C57H112O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C57H112O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55H,4-54H2,1-3H3

InChIKey

URYOVFUKHXKANZ-UHFFFAOYSA-N

Compound name

(3-octadecanoyloxy-2-octadecoxypropyl) 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]+	877.85823	325.4
[M+Na]+	899.84017	327.4
[M-H]-	875.84367	303.8
[M+NH4]+	894.88477	329.4
[M+K]+	915.81411	337.5
[M+H-H2O]+	859.84821	324.6
[M+HCOO]-	921.84915	321.1
[M+CH3COO]-	935.86480	318.1
[M+Na-2H]-	897.82562	301.4
[M]+	876.85040	326.9
[M]-	876.85150	326.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.85823

325.4

[M+Na]+

899.84017

327.4

[M-H]-

875.84367

303.8

[M+NH4]+

894.88477

329.4

[M+K]+

915.81411

337.5

[M+H-H2O]+

859.84821

324.6

[M+HCOO]-

921.84915

321.1

[M+CH3COO]-

935.86480

318.1

[M+Na-2H]-

897.82562

301.4

[M]+

876.85040

326.9

[M]-

876.85150

326.9

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

1-stearoyl-2-stearyl-3-stearoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe