PubChemLite - Schembl31092057 (C47H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC

InChI

InChI=1S/C47H90O6/c1-4-7-10-13-16-18-20-22-23-25-27-29-32-34-37-40-46(49)52-43-44(53-47(50)41-38-35-30-15-12-9-6-3)42-51-45(48)39-36-33-31-28-26-24-21-19-17-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m0/s1

InChIKey

IYELSVNFMQXAND-SJARJILFSA-N

Compound name

[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] 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]+	751.68105	294.4
[M+Na]+	773.66299	298.7
[M-H]-	749.66649	279.5
[M+NH4]+	768.70759	301.2
[M+K]+	789.63693	304.7
[M+H-H2O]+	733.67103	295.4
[M+HCOO]-	795.67197	292.2
[M+CH3COO]-	809.68762	293.8
[M+Na-2H]-	771.64844	275.0
[M]+	750.67322	295.6
[M]-	750.67432	295.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.68105

294.4

[M+Na]+

773.66299

298.7

[M-H]-

749.66649

279.5

[M+NH4]+

768.70759

301.2

[M+K]+

789.63693

304.7

[M+H-H2O]+

733.67103

295.4

[M+HCOO]-

795.67197

292.2

[M+CH3COO]-

809.68762

293.8

[M+Na-2H]-

771.64844

275.0

[M]+

750.67322

295.6

[M]-

750.67432

295.6

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

Schembl31092057

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe