1,2-dipalmitoyl-3-myristoyl-rac-glycerol (C49H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3

InChIKey

JWVXCFSNEOMSHH-UHFFFAOYSA-N

Compound name

(2-hexadecanoyloxy-3-tetradecanoyloxypropyl) hexadecanoate

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]+	779.712276	300.8
[M+Na]+	801.694218	304.7
[M-H]-	777.697724	285.1
[M+NH4]+	796.738823	307.6
[M+K]+	817.668158	311.5
[M+H-H2O]+	761.702260	301.5
[M+HCOO]-	823.703201	297.8
[M+CH3COO]-	837.718851	298.9
[M+Na-2H]-	799.679666	280.5
[M]+	778.70445142	302.1
[M]-	778.70554858	302.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.712276

300.8

[M+Na]+

801.694218

304.7

[M-H]-

777.697724

285.1

[M+NH4]+

796.738823

307.6

[M+K]+

817.668158

311.5

[M+H-H2O]+

761.702260

301.5

[M+HCOO]-

823.703201

297.8

[M+CH3COO]-

837.718851

298.9

[M+Na-2H]-

799.679666

280.5

[M]+

778.70445142

302.1

[M]-

778.70554858

302.1

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

1,2-dipalmitoyl-3-myristoyl-rac-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe