PubChemLite - Dg(i-20:0/a-21:0/0:0) (C44H86O5)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C44H86O5/c1-5-41(4)35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-37-44(47)49-42(38-45)39-48-43(46)36-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-40(2)3/h40-42,45H,5-39H2,1-4H3/t41?,42-/m0/s1

InChIKey

FUTXBKPYSQJJKF-QWRJABQPSA-N

Compound name

[(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 18-methylicosanoate

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	281.9
[M+Na]+	717.63672	286.1
[M-H]-	693.64022	267.8
[M+NH4]+	712.68132	286.9
[M+K]+	733.61066	292.0
[M+H-H2O]+	677.64476	282.3
[M+HCOO]-	739.64570	275.9
[M+CH3COO]-	753.66135	284.0
[M+Na-2H]-	715.62217	263.5
[M]+	694.64695	281.8
[M]-	694.64805	281.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.65478

281.9

[M+Na]+

717.63672

286.1

[M-H]-

693.64022

267.8

[M+NH4]+

712.68132

286.9

[M+K]+

733.61066

292.0

[M+H-H2O]+

677.64476

282.3

[M+HCOO]-

739.64570

275.9

[M+CH3COO]-

753.66135

284.0

[M+Na-2H]-

715.62217

263.5

[M]+

694.64695

281.8

[M]-

694.64805

281.8

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

Dg(i-20:0/a-21:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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