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

106
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 178.5
[M+Na]+ 347.16762 178.1
[M-H]- 323.17112 168.9
[M+NH4]+ 342.21222 182.0
[M+K]+ 363.14156 177.9
[M+H-H2O]+ 307.17566 172.5
[M+HCOO]- 369.17660 178.6
[M+CH3COO]- 383.19225 197.5
[M+Na-2H]- 345.15307 171.1
[M]+ 324.17785 178.2
[M]- 324.17895 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