CID 90474014

Sorbitan caprylate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1851
Patents

290.17294 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18022 170.7
[M+Na]+ 313.16216 173.6
[M-H]- 289.16566 169.6
[M+NH4]+ 308.20676 184.5
[M+K]+ 329.13610 172.9
[M+H-H2O]+ 273.17020 165.0
[M+HCOO]- 335.17114 185.2
[M+CH3COO]- 349.18679 194.8
[M+Na-2H]- 311.14761 168.1
[M]+ 290.17239 172.5
[M]- 290.17349 172.5
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