PubChemLite - 1-pentadecanoyl-2-stearyl-3-palmitoleoyl-glycerol (C52H100O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H100O5/c1-4-7-10-13-16-19-22-25-26-27-29-32-35-38-41-44-47-55-50(48-56-51(53)45-42-39-36-33-30-24-21-18-15-12-9-6-3)49-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h20,23,50H,4-19,21-22,24-49H2,1-3H3/b23-20-/t50-/m0/s1

InChIKey

PLPDNOFCRNILIP-YVMYVILJSA-N

Compound name

[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (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]+	805.76438	307.8
[M+Na]+	827.74632	311.3
[M-H]-	803.74982	288.9
[M+NH4]+	822.79092	312.2
[M+K]+	843.72026	318.9
[M+H-H2O]+	787.75436	307.6
[M+HCOO]-	849.75530	306.2
[M+CH3COO]-	863.77095	304.7
[M+Na-2H]-	825.73177	286.2
[M]+	804.75655	308.7
[M]-	804.75765	308.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.76438

307.8

[M+Na]+

827.74632

311.3

[M-H]-

803.74982

288.9

[M+NH4]+

822.79092

312.2

[M+K]+

843.72026

318.9

[M+H-H2O]+

787.75436

307.6

[M+HCOO]-

849.75530

306.2

[M+CH3COO]-

863.77095

304.7

[M+Na-2H]-

825.73177

286.2

[M]+

804.75655

308.7

[M]-

804.75765

308.7

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

1-pentadecanoyl-2-stearyl-3-palmitoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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