CID 168612

D-glucitol, monooctadecanoate

Structural Information

Molecular Formula
C24H48O7
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C24H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)31-19-21(27)24(30)23(29)20(26)18-25/h20-21,23-27,29-30H,2-19H2,1H3/t20-,21+,23-,24-/m1/s1
InChIKey
KEFRSFBGIAUBNZ-CBJLPSGESA-N
Compound name
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2765
Patents

448.34 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.34728 218.6
[M+Na]+ 471.32922 220.2
[M-H]- 447.33272 210.5
[M+NH4]+ 466.37382 215.8
[M+K]+ 487.30316 218.6
[M+H-H2O]+ 431.33726 216.5
[M+HCOO]- 493.33820 212.6
[M+CH3COO]- 507.35385 225.0
[M+Na-2H]- 469.31467 204.1
[M]+ 448.33945 213.8
[M]- 448.34055 213.8
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