CID 56842686

89724dig16

Structural Information

Molecular Formula
C20H38O11
SMILES
CCCCC(CC)CO[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/C20H38O11/c1-3-5-6-10(4-2)8-28-19-18(27)16(25)14(23)12(31-19)9-29-20-17(26)15(24)13(22)11(7-21)30-20/h10-27H,3-9H2,1-2H3/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKey
UPMVYAXBQKKDBJ-RVVQGUTQSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-(2-ethylhexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

454.24142 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.248696 207.8
[M+Na]+ 477.230638 207.7
[M-H]- 453.234144 205.0
[M+NH4]+ 472.275243 209.3
[M+K]+ 493.204578 208.6
[M+H-H2O]+ 437.238680 200.3
[M+HCOO]- 499.239621 209.6
[M+CH3COO]- 513.255271 224.7
[M+Na-2H]- 475.216086 200.8
[M]+ 454.24087142 208.1
[M]- 454.24196858 208.1
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.