PubChemLite - 1-meadoyl-2-behenoyl-3-stearyl-glycerol (C63H118O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C63H118O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h26,29,35,38,44,47,61H,4-25,27-28,30-34,36-37,39-43,45-46,48-60H2,1-3H3/b29-26-,38-35-,47-44-/t61-/m1/s1

InChIKey

RYAUACKFYWJJEY-SZPOQHLJSA-N

Compound name

[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] docosanoate

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]+	955.90523	335.8
[M+Na]+	977.88717	338.7
[M-H]-	953.89067	314.4
[M+NH4]+	972.93177	340.7
[M+K]+	993.86111	349.8
[M+H-H2O]+	937.89521	334.7
[M+HCOO]-	999.89615	332.0
[M+CH3COO]-	1013.9118	329.7
[M+Na-2H]-	975.87262	311.3
[M]+	954.89740	337.4
[M]-	954.89850	337.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

955.90523

335.8

[M+Na]+

977.88717

338.7

[M-H]-

953.89067

314.4

[M+NH4]+

972.93177

340.7

[M+K]+

993.86111

349.8

[M+H-H2O]+

937.89521

334.7

[M+HCOO]-

999.89615

332.0

[M+CH3COO]-

1013.9118

329.7

[M+Na-2H]-

975.87262

311.3

[M]+

954.89740

337.4

[M]-

954.89850

337.4

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

1-meadoyl-2-behenoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe