CID 87090353

Sorbitan, octanoate (2:3)

Structural Information

Molecular Formula
C14H28O8
SMILES
CCCCCCCC(=O)OC([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
InChI
InChI=1S/C14H28O8/c1-2-3-4-5-6-7-10(17)22-14(21)13(20)12(19)11(18)9(16)8-15/h9,11-16,18-21H,2-8H2,1H3/t9-,11-,12+,13-,14?/m1/s1
InChIKey
DRDLXVUYNXNFPO-GQYPCLOQSA-N
Compound name
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

61
Patents

324.1784 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.18568 176.6
[M+Na]+ 347.16762 177.3
[M+NH4]+ 342.21222 191.4
[M+K]+ 363.14156 179.7
[M-H]- 323.17112 167.8
[M+Na-2H]- 345.15307 170.1
[M]+ 324.17785 173.0
[M]- 324.17895 173.0
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