CID 85282611

(1s,2s,4s,5s)-2,4,7-thujanetriol 4-glucoside

Structural Information

Molecular Formula
C16H28O8
SMILES
CC1(CC(C2(C1C2)C(C)(C)O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C16H28O8/c1-14(2,22)16-4-8(16)15(3,5-9(16)18)24-13-12(21)11(20)10(19)7(6-17)23-13/h7-13,17-22H,4-6H2,1-3H3
InChIKey
XCEFCWBOZHJCAP-UHFFFAOYSA-N
Compound name
2-[[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[3.1.0]hexanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1784 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.18568 176.5
[M+Na]+ 371.16762 183.2
[M+NH4]+ 366.21222 183.6
[M+K]+ 387.14156 182.8
[M-H]- 347.17112 182.2
[M+Na-2H]- 369.15307 178.8
[M]+ 348.17785 180.1
[M]- 348.17895 180.1
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

No patent data available for this compound.