PubChemLite - 2177-97-1 (C53H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC

InChI

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

InChIKey

QRJMBNGGFSPTQP-UHFFFAOYSA-N

Compound name

1,3-di(hexadecanoyloxy)propan-2-yl 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]+	835.77492	317.6
[M+Na]+	857.75686	316.3
[M+NH4]+	852.80146	319.8
[M+K]+	873.73080	319.8
[M-H]-	833.76036	299.4
[M+Na-2H]-	855.74231	311.5
[M]+	834.76709	313.4
[M]-	834.76819	313.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.77492

317.6

[M+Na]+

857.75686

316.3

[M+NH4]+

852.80146

319.8

[M+K]+

873.73080

319.8

[M-H]-

833.76036

299.4

[M+Na-2H]-

855.74231

311.5

[M]+

834.76709

313.4

[M]-

834.76819

313.4

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

2177-97-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe