PubChemLite - 1-vaccenoyl-2-pentadecanoyl-3-oleoyl-glycerol (C54H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-31-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h19,22,26,28,51H,4-18,20-21,23-25,27,29-50H2,1-3H3/b22-19-,28-26-/t51-/m0/s1

InChIKey

KBNDKUAVMWHURA-GBFIOKSXSA-N

Compound name

[(2S)-3-[(Z)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropyl] (Z)-octadec-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]+	845.75928	311.8
[M+Na]+	867.74122	316.2
[M-H]-	843.74472	296.0
[M+NH4]+	862.78582	319.2
[M+K]+	883.71516	324.1
[M+H-H2O]+	827.74926	312.3
[M+HCOO]-	889.75020	308.8
[M+CH3COO]-	903.76585	309.5
[M+Na-2H]-	865.72667	290.8
[M]+	844.75145	313.2
[M]-	844.75255	313.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

845.75928

311.8

[M+Na]+

867.74122

316.2

[M-H]-

843.74472

296.0

[M+NH4]+

862.78582

319.2

[M+K]+

883.71516

324.1

[M+H-H2O]+

827.74926

312.3

[M+HCOO]-

889.75020

308.8

[M+CH3COO]-

903.76585

309.5

[M+Na-2H]-

865.72667

290.8

[M]+

844.75145

313.2

[M]-

844.75255

313.2

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

1-vaccenoyl-2-pentadecanoyl-3-oleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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