CID 22269604

(s)-3-octanol glucoside

Structural Information

Molecular Formula
C14H28O6
SMILES
CCCCCC(CC)OC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C14H28O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h9-18H,3-8H2,1-2H3
InChIKey
UZTJHMFXKSHSMS-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-octan-3-yloxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

292.1886 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.19588 170.8
[M+Na]+ 315.17782 174.3
[M-H]- 291.18132 168.7
[M+NH4]+ 310.22242 182.7
[M+K]+ 331.15176 173.2
[M+H-H2O]+ 275.18586 165.0
[M+HCOO]- 337.18680 182.5
[M+CH3COO]- 351.20245 196.3
[M+Na-2H]- 313.16327 168.8
[M]+ 292.18805 171.1
[M]- 292.18915 171.1
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