CID 86290234

Octyl 4-o-beta-d-allopyranosyl-1-thio-beta-d-altropyranoside

Structural Information

Molecular Formula
C20H38O10S
SMILES
CCCCCCCCS[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-31-20-17(27)15(25)18(12(10-22)29-20)30-19-16(26)14(24)13(23)11(9-21)28-19/h11-27H,2-10H2,1H3/t11-,12-,13-,14-,15+,16-,17+,18-,19+,20+/m1/s1
InChIKey
JHBBNAKIOKQRJS-AIIAIXEESA-N
Compound name
(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.21857 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.22585 208.5
[M+Na]+ 493.20779 207.8
[M-H]- 469.21129 205.1
[M+NH4]+ 488.25239 209.8
[M+K]+ 509.18173 206.1
[M+H-H2O]+ 453.21583 201.4
[M+HCOO]- 515.21677 206.6
[M+CH3COO]- 529.23242 224.4
[M+Na-2H]- 491.19324 201.7
[M]+ 470.21802 210.0
[M]- 470.21912 210.0
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.