PubChemLite - 1-lignoceroyl-2-stearyl-3-a-linolenoyl-glycerol (C63H118O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C63H118O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)59-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h9,12,18,21,27,35,61H,4-8,10-11,13-17,19-20,22-26,28-34,36-60H2,1-3H3/b12-9-,21-18-,35-27-/t61-/m1/s1

InChIKey

JNIVZFHKRHKLRF-KHKGUJNRSA-N

Compound name

[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] tetracosanoate

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-lignoceroyl-2-stearyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe