CID 656909

2-hydroxymethyl-6-octylsulfanyl-tetrahydro-pyran-3,4,5-triol

Structural Information

Molecular Formula
C14H28O5S
SMILES
CCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChIKey
CGVLVOOFCGWBCS-RGDJUOJXSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

56
References

7364
Patents

308.16574 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.17302 172.5
[M+Na]+ 331.15496 175.7
[M-H]- 307.15846 170.1
[M+NH4]+ 326.19956 184.2
[M+K]+ 347.12890 172.3
[M+H-H2O]+ 291.16300 166.7
[M+HCOO]- 353.16394 179.8
[M+CH3COO]- 367.17959 196.7
[M+Na-2H]- 329.14041 169.3
[M]+ 308.16519 174.0
[M]- 308.16629 174.0
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

patents stripe