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
4
Annotation Hits

0
References

1118
Patents

290.17294 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.180216 170.7
[M+Na]+ 313.162158 173.6
[M-H]- 289.165664 169.6
[M+NH4]+ 308.206763 184.5
[M+K]+ 329.136098 172.9
[M+H-H2O]+ 273.170200 165.0
[M+HCOO]- 335.171141 185.2
[M+CH3COO]- 349.186791 194.8
[M+Na-2H]- 311.147606 168.1
[M]+ 290.17239142 172.5
[M]- 290.17348858 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