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 212.3
[M+Na]+ 519.24120 212.0
[M-H]- 495.24470 209.3
[M+NH4]+ 514.28580 215.6
[M+K]+ 535.21514 212.6
[M+H-H2O]+ 479.24924 207.1
[M+HCOO]- 541.25018 215.9
[M+CH3COO]- 555.26583 228.6
[M+Na-2H]- 517.22665 206.8
[M]+ 496.25143 216.0
[M]- 496.25253 216.0
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.