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
3
Annotation Hits

0
References

121
Patents

324.1784 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.185676 178.5
[M+Na]+ 347.167618 178.1
[M-H]- 323.171124 168.9
[M+NH4]+ 342.212223 182.0
[M+K]+ 363.141558 177.9
[M+H-H2O]+ 307.175660 172.5
[M+HCOO]- 369.176601 178.6
[M+CH3COO]- 383.192251 197.5
[M+Na-2H]- 345.153066 171.1
[M]+ 324.17785142 178.2
[M]- 324.17894858 178.2
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