CID 44145478

D-glucitol mono(12-hydroxystearate)

Structural Information

Molecular Formula
C24H48O8
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
InChI
InChI=1S/C24H48O8/c1-2-3-4-11-14-19(26)15-12-9-7-5-6-8-10-13-16-22(29)32-18-21(28)24(31)23(30)20(27)17-25/h19-21,23-28,30-31H,2-18H2,1H3/t19?,20-,21+,23-,24-/m1/s1
InChIKey
IGIPFDRIGNFVLG-GYCSINLISA-N
Compound name
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.33493 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.34221 220.5
[M+Na]+ 487.32415 221.0
[M-H]- 463.32765 214.0
[M+NH4]+ 482.36875 217.6
[M+K]+ 503.29809 219.9
[M+H-H2O]+ 447.33219 217.8
[M+HCOO]- 509.33313 210.4
[M+CH3COO]- 523.34878 226.0
[M+Na-2H]- 485.30960 205.5
[M]+ 464.33438 214.7
[M]- 464.33548 214.7
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

No patent data available for this compound.