PubChemLite - Sorbitan, triisooctadecanoate (C60H114O8)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)O[C@H]1CO[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C60H114O8/c1-51(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-56(62)66-54(49-61)59-60(68-58(64)48-42-36-30-24-18-12-9-15-21-27-33-39-45-53(5)6)55(50-65-59)67-57(63)47-41-35-29-23-17-11-8-14-20-26-32-38-44-52(3)4/h51-55,59-61H,7-50H2,1-6H3/t54-,55+,59-,60-/m1/s1

InChIKey

QWSHIYVIOOXKLL-LLPUSWRMSA-N

Compound name

[(3S,4R,5R)-5-[(1R)-2-hydroxy-1-(16-methylheptadecanoyloxy)ethyl]-4-(16-methylheptadecanoyloxy)oxolan-3-yl] 16-methylheptadecanoate

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	337.9
[M+Na]+	985.84062	335.7
[M+NH4]+	980.88522	341.0
[M+K]+	1001.8146	340.5
[M-H]-	961.84412	323.5
[M+Na-2H]-	983.82607	331.2
[M]+	962.85085	334.9
[M]-	962.85195	334.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

963.85868

337.9

[M+Na]+

985.84062

335.7

[M+NH4]+

980.88522

341.0

[M+K]+

1001.8146

340.5

[M-H]-

961.84412

323.5

[M+Na-2H]-

983.82607

331.2

[M]+

962.85085

334.9

[M]-

962.85195

334.9

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

Sorbitan, triisooctadecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe