CID 122706062

4-caprylsucrose

Structural Information

Molecular Formula
C22H40O12
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO
InChI
InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(26)32-19-14(11-24)31-21(18(29)17(19)28)34-22(12-25)20(30)16(27)13(10-23)33-22/h13-14,16-21,23-25,27-30H,2-12H2,1H3/t13-,14-,16-,17-,18-,19-,20+,21-,22+/m1/s1
InChIKey
QKZDOFMBLQQMTH-FSWVCPJQSA-N
Compound name
[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

496.25198 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.25926 214.1
[M+Na]+ 519.24120 214.8
[M+NH4]+ 514.28580 213.8
[M+K]+ 535.21514 216.7
[M-H]- 495.24470 210.6
[M+Na-2H]- 517.22665 207.2
[M]+ 496.25143 212.2
[M]- 496.25253 212.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.