PubChemLite - 1-stearoyl-2-pentadecanoyl-3-vaccenoyl-glycerol (C54H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C54H102O6/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/h19,22,51H,4-18,20-21,23-50H2,1-3H3/b22-19-/t51-/m1/s1

InChIKey

JAEWLKAOZNTTMZ-JXQCBWIWSA-N

Compound name

[(2S)-3-[(Z)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropyl] octadecanoate

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]+	847.77492	314.0
[M+Na]+	869.75686	317.7
[M-H]-	845.76036	297.3
[M+NH4]+	864.80146	321.1
[M+K]+	885.73080	326.1
[M+H-H2O]+	829.76490	314.4
[M+HCOO]-	891.76584	310.1
[M+CH3COO]-	905.78149	310.5
[M+Na-2H]-	867.74231	292.4
[M]+	846.76709	315.6
[M]-	846.76819	315.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.77492

314.0

[M+Na]+

869.75686

317.7

[M-H]-

845.76036

297.3

[M+NH4]+

864.80146

321.1

[M+K]+

885.73080

326.1

[M+H-H2O]+

829.76490

314.4

[M+HCOO]-

891.76584

310.1

[M+CH3COO]-

905.78149

310.5

[M+Na-2H]-

867.74231

292.4

[M]+

846.76709

315.6

[M]-

846.76819

315.6

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

1-stearoyl-2-pentadecanoyl-3-vaccenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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