CID 17754184

2-(3,4-dihydroxy-2-hydroxymethyl-5-(2-hydroxy-nonyl)-tetrahydro-furan-2-yloxy)-6-hydroxymethyl-tetra hydro-pyran-3,4,5-triol

Structural Information

Molecular Formula
C20H38O11
SMILES
CCCCCCC[C@H](C[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12-,13-,14-,15-,16+,17-,18+,19-,20+/m1/s1
InChIKey
IMFJFQAURAFEAH-ZLSOQEJISA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2R)-2-hydroxynonyl]oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.24142 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.248696 204.7
[M+Na]+ 477.230638 204.9
[M-H]- 453.234144 200.8
[M+NH4]+ 472.275243 209.2
[M+K]+ 493.204578 204.8
[M+H-H2O]+ 437.238680 200.0
[M+HCOO]- 499.239621 207.1
[M+CH3COO]- 513.255271 219.9
[M+Na-2H]- 475.216086 199.1
[M]+ 454.24087142 205.3
[M]- 454.24196858 205.3
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.