PubChemLite - 1-myristoyl-2-stearyl-3-palmitoleoyl-glycerol (C51H98O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C51H98O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-49(47-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)48-56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20,23,49H,4-19,21-22,24-48H2,1-3H3/b23-20-/t49-/m0/s1

InChIKey

GOOOXUACOPJXFE-ZCXHGMKPSA-N

Compound name

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (Z)-hexadec-9-enoate

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]+	791.74874	304.7
[M+Na]+	813.73068	308.3
[M-H]-	789.73418	286.1
[M+NH4]+	808.77528	309.1
[M+K]+	829.70462	315.5
[M+H-H2O]+	773.73872	304.6
[M+HCOO]-	835.73966	303.4
[M+CH3COO]-	849.75531	302.1
[M+Na-2H]-	811.71613	283.5
[M]+	790.74091	305.6
[M]-	790.74201	305.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.74874

304.7

[M+Na]+

813.73068

308.3

[M-H]-

789.73418

286.1

[M+NH4]+

808.77528

309.1

[M+K]+

829.70462

315.5

[M+H-H2O]+

773.73872

304.6

[M+HCOO]-

835.73966

303.4

[M+CH3COO]-

849.75531

302.1

[M+Na-2H]-

811.71613

283.5

[M]+

790.74091

305.6

[M]-

790.74201

305.6

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

1-myristoyl-2-stearyl-3-palmitoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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