PubChemLite - 1-dodecanoyl-2-hexadecanoyl-3-(9z-hexadecenoyl)-sn-glycerol (C47H88O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C47H88O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h19,21,44H,4-18,20,22-43H2,1-3H3/b21-19-/t44-/m1/s1

InChIKey

OUKDNADVOQVFAR-NBTXLFQMSA-N

Compound name

[(2R)-1-dodecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] hexadecanoate

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]+	749.66538	292.2
[M+Na]+	771.64732	297.1
[M-H]-	747.65082	278.1
[M+NH4]+	766.69192	299.3
[M+K]+	787.62126	302.6
[M+H-H2O]+	731.65536	293.3
[M+HCOO]-	793.65630	290.9
[M+CH3COO]-	807.67195	292.7
[M+Na-2H]-	769.63277	273.3
[M]+	748.65755	293.3
[M]-	748.65865	293.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.66538

292.2

[M+Na]+

771.64732

297.1

[M-H]-

747.65082

278.1

[M+NH4]+

766.69192

299.3

[M+K]+

787.62126

302.6

[M+H-H2O]+

731.65536

293.3

[M+HCOO]-

793.65630

290.9

[M+CH3COO]-

807.67195

292.7

[M+Na-2H]-

769.63277

273.3

[M]+

748.65755

293.3

[M]-

748.65865

293.3

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

1-dodecanoyl-2-hexadecanoyl-3-(9z-hexadecenoyl)-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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