PubChemLite - Dg(a-25:0/16:0/0:0) (C44H86O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C44H86O5/c1-4-6-7-8-9-10-11-18-23-26-29-32-35-38-44(47)49-42(39-45)40-48-43(46)37-34-31-28-25-22-20-17-15-13-12-14-16-19-21-24-27-30-33-36-41(3)5-2/h41-42,45H,4-40H2,1-3H3/t41?,42-/m0/s1

InChIKey

RAOBYWGLKGSKLM-QWRJABQPSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] 22-methyltetracosanoate

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]+	695.65478	286.6
[M+Na]+	717.63672	286.2
[M+NH4]+	712.68132	287.9
[M+K]+	733.61066	287.5
[M-H]-	693.64022	270.3
[M+Na-2H]-	715.62217	282.9
[M]+	694.64695	282.5
[M]-	694.64805	282.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.65478

286.6

[M+Na]+

717.63672

286.2

[M+NH4]+

712.68132

287.9

[M+K]+

733.61066

287.5

[M-H]-

693.64022

270.3

[M+Na-2H]-

715.62217

282.9

[M]+

694.64695

282.5

[M]-

694.64805

282.5

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

Dg(a-25:0/16:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe