CID 85232975

(1s,2s,4s,5s)-2,4-thujanediol 4-o-beta-d-glucopyranoside

Structural Information

Molecular Formula
C16H28O7
SMILES
CC(C)C12CC1C(CC2O)(C)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C16H28O7/c1-7(2)16-4-9(16)15(3,5-10(16)18)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3
InChIKey
HVTLBEUPVKSBIB-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[(4-hydroxy-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1835 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.19078 168.8
[M+Na]+ 355.17272 176.4
[M-H]- 331.17622 171.2
[M+NH4]+ 350.21732 180.7
[M+K]+ 371.14666 174.2
[M+H-H2O]+ 315.18076 167.7
[M+HCOO]- 377.18170 176.5
[M+CH3COO]- 391.19735 203.7
[M+Na-2H]- 353.15817 169.1
[M]+ 332.18295 171.9
[M]- 332.18405 171.9
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.