CID 44147611

Sorbitan, tris(12-hydroxyoctadecanoate)

Structural Information

Molecular Formula
C60H114O11
SMILES
CCCCCCC(CCCCCCCCCCC(=O)O[C@H]1CO[C@@H]([C@@H]1OC(=O)CCCCCCCCCCC(CCCCCC)O)[C@@H](CO)OC(=O)CCCCCCCCCCC(CCCCCC)O)O
InChI
InChI=1S/C60H114O11/c1-4-7-10-31-40-51(62)43-34-25-19-13-16-22-28-37-46-56(65)69-54(49-61)59-60(71-58(67)48-39-30-24-18-15-21-27-36-45-53(64)42-33-12-9-6-3)55(50-68-59)70-57(66)47-38-29-23-17-14-20-26-35-44-52(63)41-32-11-8-5-2/h51-55,59-64H,4-50H2,1-3H3/t51?,52?,53?,54-,55+,59-,60-/m1/s1
InChIKey
NVIBSPDSEWSWGY-RWWAATTFSA-N
Compound name
[(3S,4R,5R)-5-[(1R)-2-hydroxy-1-(12-hydroxyoctadecanoyloxy)ethyl]-4-(12-hydroxyoctadecanoyloxy)oxolan-3-yl] 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1010.8361 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.8434 337.7
[M+Na]+ 1033.8253 339.4
[M-H]- 1009.8288 327.3
[M+NH4]+ 1028.8699 345.8
[M+K]+ 1049.7993 349.2
[M+H-H2O]+ 993.83336 338.8
[M+HCOO]- 1055.8343 324.9
[M+CH3COO]- 1069.8500 326.7
[M+Na-2H]- 1031.8108 312.0
[M]+ 1010.8356 340.8
[M]- 1010.8366 340.8
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

No patent data available for this compound.