PubChemLite - Sorbitan, trioctadecanoate (C60H114O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3/t54-,55+,59+,60+/m0/s1

InChIKey

IJCWFDPJFXGQBN-RYNSOKOISA-N

Compound name

[(2R)-2-[(2R,3R,4S)-4-hydroxy-3-octadecanoyloxyoxolan-2-yl]-2-octadecanoyloxyethyl] 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]+	963.85868	335.6
[M+Na]+	985.84062	340.5
[M-H]-	961.84412	320.3
[M+NH4]+	980.88522	343.7
[M+K]+	1001.8146	348.8
[M+H-H2O]+	945.84866	338.1
[M+HCOO]-	1007.8496	335.5
[M+CH3COO]-	1021.8653	326.8
[M+Na-2H]-	983.82607	311.0
[M]+	962.85085	339.0
[M]-	962.85195	339.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

963.85868

335.6

[M+Na]+

985.84062

340.5

[M-H]-

961.84412

320.3

[M+NH4]+

980.88522

343.7

[M+K]+

1001.8146

348.8

[M+H-H2O]+

945.84866

338.1

[M+HCOO]-

1007.8496

335.5

[M+CH3COO]-

1021.8653

326.8

[M+Na-2H]-

983.82607

311.0

[M]+

962.85085

339.0

[M]-

962.85195

339.0

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

Sorbitan, trioctadecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe