PubChemLite - 1-myristoyl-2-myristoyl-3-stearyl-glycerol (C49H96O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C49H96O5/c1-4-7-10-13-16-19-22-23-24-25-26-29-32-35-38-41-44-52-45-47(54-49(51)43-40-37-34-31-28-21-18-15-12-9-6-3)46-53-48(50)42-39-36-33-30-27-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3/t47-/m1/s1

InChIKey

MJHWQBQQGQANME-QZNUWAOFSA-N

Compound name

[(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] tetradecanoate

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]+	765.73305	300.8
[M+Na]+	787.71499	304.1
[M-H]-	763.71849	282.1
[M+NH4]+	782.75959	304.9
[M+K]+	803.68893	311.0
[M+H-H2O]+	747.72303	300.7
[M+HCOO]-	809.72397	299.4
[M+CH3COO]-	823.73962	298.1
[M+Na-2H]-	785.70044	279.8
[M]+	764.72522	301.7
[M]-	764.72632	301.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.73305

300.8

[M+Na]+

787.71499

304.1

[M-H]-

763.71849

282.1

[M+NH4]+

782.75959

304.9

[M+K]+

803.68893

311.0

[M+H-H2O]+

747.72303

300.7

[M+HCOO]-

809.72397

299.4

[M+CH3COO]-

823.73962

298.1

[M+Na-2H]-

785.70044

279.8

[M]+

764.72522

301.7

[M]-

764.72632

301.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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