CID 25087719

Ethyl 3-hydroxyoctanoate o-[glucosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C22H40O13
SMILES
CCCCCC(CC(=O)OCC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C22H40O13/c1-3-5-6-7-11(8-14(24)31-4-2)33-22-20(30)18(28)16(26)13(35-22)10-32-21-19(29)17(27)15(25)12(9-23)34-21/h11-13,15-23,25-30H,3-10H2,1-2H3/t11?,12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKey
QAIPLYVRKVVKMO-LVKFBHBHSA-N
Compound name
ethyl 3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

512.2469 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.25418 217.0
[M+Na]+ 535.23612 215.4
[M-H]- 511.23962 213.8
[M+NH4]+ 530.28072 215.7
[M+K]+ 551.21006 217.9
[M+H-H2O]+ 495.24416 209.0
[M+HCOO]- 557.24510 217.8
[M+CH3COO]- 571.26075 235.6
[M+Na-2H]- 533.22157 209.0
[M]+ 512.24635 219.5
[M]- 512.24745 219.5
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

No patent data available for this compound.