CID 131751153

1-(b-d-glucopyranosyloxy)-3-octanone

Structural Information

Molecular Formula
C14H26O7
SMILES
CCCCCC(=O)CCOC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C14H26O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h10-15,17-19H,2-8H2,1H3
InChIKey
LXYZKMJJLXYZTE-UHFFFAOYSA-N
Compound name
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.16785 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.17513 171.3
[M+Na]+ 329.15707 174.8
[M-H]- 305.16057 169.2
[M+NH4]+ 324.20167 182.3
[M+K]+ 345.13101 173.8
[M+H-H2O]+ 289.16511 165.3
[M+HCOO]- 351.16605 183.4
[M+CH3COO]- 365.18170 197.9
[M+Na-2H]- 327.14252 169.5
[M]+ 306.16730 172.4
[M]- 306.16840 172.4
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.