CID 171319

Sorbitan, trihexadecanoate

Structural Information

Molecular Formula
C54H102O8
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CO[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C54H102O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50(56)60-48(46-55)53-54(62-52(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)49(47-59-53)61-51(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-49,53-55H,4-47H2,1-3H3/t48-,49+,53-,54-/m1/s1
InChIKey
NVANJYGRGNEULT-BDZGGURLSA-N
Compound name
[(3S,4R,5R)-4-hexadecanoyloxy-5-[(1R)-1-hexadecanoyloxy-2-hydroxyethyl]oxolan-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1098
Patents

878.75745 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.76473 317.7
[M+Na]+ 901.74667 323.6
[M-H]- 877.75017 304.6
[M+NH4]+ 896.79127 325.8
[M+K]+ 917.72061 329.4
[M+H-H2O]+ 861.75471 320.8
[M+HCOO]- 923.75565 319.9
[M+CH3COO]- 937.77130 312.3
[M+Na-2H]- 899.73212 295.2
[M]+ 878.75690 320.4
[M]- 878.75800 320.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe