PubChemLite - 1-vaccenoyl-2-pentadecanoyl-3-stearyl-glycerol (C54H104O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C54H104O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(59-54(56)48-45-42-39-36-32-24-21-18-15-12-9-6-3)51-58-53(55)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h20,23,52H,4-19,21-22,24-51H2,1-3H3/b23-20-/t52-/m1/s1

InChIKey

MPYBOTIYCVLPJN-AZEUCKTBSA-N

Compound name

[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-11-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]+	833.79568	314.0
[M+Na]+	855.77762	317.1
[M-H]-	831.78112	294.3
[M+NH4]+	850.82222	318.3
[M+K]+	871.75156	325.5
[M+H-H2O]+	815.78566	313.5
[M+HCOO]-	877.78660	311.6
[M+CH3COO]-	891.80225	309.7
[M+Na-2H]-	853.76307	291.6
[M]+	832.78785	315.0
[M]-	832.78895	315.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

833.79568

314.0

[M+Na]+

855.77762

317.1

[M-H]-

831.78112

294.3

[M+NH4]+

850.82222

318.3

[M+K]+

871.75156

325.5

[M+H-H2O]+

815.78566

313.5

[M+HCOO]-

877.78660

311.6

[M+CH3COO]-

891.80225

309.7

[M+Na-2H]-

853.76307

291.6

[M]+

832.78785

315.0

[M]-

832.78895

315.0

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-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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