CID 3034836

Sorbitan, monooctanoate

Structural Information

Molecular Formula
C14H26O6
SMILES
CCCCCCCC(=O)O[C@H](CO)C1[C@@H]([C@H](CO1)O)O
InChI
InChI=1S/C14H26O6/c1-2-3-4-5-6-7-12(17)20-11(8-15)14-13(18)10(16)9-19-14/h10-11,13-16,18H,2-9H2,1H3/t10-,11+,13+,14?/m0/s1
InChIKey
PMRQMYKBMKCWSE-KIPVYSRNSA-N
Compound name
[(1R)-1-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

290.17294 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18022 169.7
[M+Na]+ 313.16216 174.6
[M+NH4]+ 308.20676 173.3
[M+K]+ 329.13610 174.4
[M-H]- 289.16566 167.5
[M+Na-2H]- 311.14761 167.0
[M]+ 290.17239 169.0
[M]- 290.17349 169.0
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