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 171.0
[M+Na]+ 371.16762 178.4
[M-H]- 347.17112 172.1
[M+NH4]+ 366.21222 181.6
[M+K]+ 387.14156 176.2
[M+H-H2O]+ 331.17566 170.8
[M+HCOO]- 393.17660 176.7
[M+CH3COO]- 407.19225 203.9
[M+Na-2H]- 369.15307 173.9
[M]+ 348.17785 174.2
[M]- 348.17895 174.2
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.